1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine

C96H133ClN12O16 — CID 159684395

IUPAC1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine
SMILESCC(C)Nc1ccn(-c2cc(Cl)c3ccc(OCCN4CCCCC4)cc3n2)n1.CCC1CC1(CC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O.CCC1CC1(CC(=O)C1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H66N6O8.C26H39NO7.C22H28ClN5O/c1-7-32-26-48(32,46(58)59)27-40(55)39-23-35(28-53(39)45(57)37(47(4,5)6)24-44(56)62-34-20-30-19-31(30)21-34)61-41-25-43(54-16-13-42(51-54)49-29(2)3)50-38-22-33(11-12-36(38)41)60-18-17-52-14-9-8-10-15-52;1-5-16-11-26(16,24(32)33)12-21(29)20-9-17(28)13-27(20)23(31)19(25(2,3)4)10-22(30)34-18-7-14-6-15(14)8-18;1-16(2)24-21-8-11-28(26-21)22-15-19(23)18-7-6-17(14-20(18)25-22)29-13-12-27-9-4-3-5-10-27/h11-13,16,22,25,29-32,34-35,37,39H,7-10,14-15,17-21,23-24,26-28H2,1-6H3,(H,49,51)(H,58,59);14-20,28H,5-13H2,1-4H3,(H,32,33);6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,24,26)/t30?,31?,32?,34?,35-,37-,39?,48?;14?,15?,16?,17-,18?,19-,20?,26?;/m11./s1
InChIKeyMVPJETAJVUPLGC-ILTPGQDUSA-N
MW1746.64 g/mol
LogP14.87
Rot. Bonds34

About 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine

1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine (PubChem CID 159684395) has the molecular formula C96H133ClN12O16 and a molecular weight of 1746.64 g/mol. Its IUPAC name is 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound Name1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine
PubChem CID159684395
Molecular FormulaC96H133ClN12O16
Molecular Weight1746.64 g/mol
Exact Mass1744.97
IUPAC Name1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine
SMILESCC(C)Nc1ccn(-c2cc(Cl)c3ccc(OCCN4CCCCC4)cc3n2)n1.CCC1CC1(CC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O.CCC1CC1(CC(=O)C1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H66N6O8.C26H39NO7.C22H28ClN5O/c1-7-32-26-48(32,46(58)59)27-40(55)39-23-35(28-53(39)45(57)37(47(4,5)6)24-44(56)62-34-20-30-19-31(30)21-34)61-41-25-43(54-16-13-42(51-54)49-29(2)3)50-38-22-33(11-12-36(38)41)60-18-17-52-14-9-8-10-15-52;1-5-16-11-26(16,24(32)33)12-21(29)20-9-17(28)13-27(20)23(31)19(25(2,3)4)10-22(30)34-18-7-14-6-15(14)8-18;1-16(2)24-21-8-11-28(26-21)22-15-19(23)18-7-6-17(14-20(18)25-22)29-13-12-27-9-4-3-5-10-27/h11-13,16,22,25,29-32,34-35,37,39H,7-10,14-15,17-21,23-24,26-28H2,1-6H3,(H,49,51)(H,58,59);14-20,28H,5-13H2,1-4H3,(H,32,33);6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,24,26)/t30?,31?,32?,34?,35-,37-,39?,48?;14?,15?,16?,17-,18?,19-,20?,26?;/m11./s1
InChIKeyMVPJETAJVUPLGC-ILTPGQDUSA-N
XLogP14.87
TPSA341.84 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.64
LogP ≤ 514.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-chloro-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-7-yl]oxyethyl]morpholine;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158220841
(2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 159415830
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 157446492
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 159651016
trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-5-[(5S)-3-bicyclo[3.1.0]hexanyl]-2-tert-butyl-4-oxopentanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 160570111
(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158137627
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-(2-methylpropyl)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158129285
(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 161350724
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-ethoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 158118814
trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2,7-bis(2-methoxyethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 157228853
trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
CID 159329290
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-[2-(dimethylamino)ethoxy]-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-hydroxyethyl]-2-ethylcyclopropane-1-carboxylic acid
CID 160684918

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine?
The IUPAC name of 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine (CID 159684395) is 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine?
The canonical SMILES for 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine is CC(C)Nc1ccn(-c2cc(Cl)c3ccc(OCCN4CCCCC4)cc3n2)n1.CCC1CC1(CC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O.CCC1CC1(CC(=O)C1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3cc(OCCN4CCCCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CC2CC2C1)C(C)(C)C)C(=O)O.
What is the InChIKey of 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine?
The InChIKey is MVPJETAJVUPLGC-ILTPGQDUSA-N. The full InChI is InChI=1S/C48H66N6O8.C26H39NO7.C22H28ClN5O/c1-7-32-26-48(32,46(58)59)27-40(55)39-23-35(28-53(39)45(57)37(47(4,5)6)24-44(56)62-34-20-30-19-31(30)21-34)61-41-25-43(54-16-13-42(51-54)49-29(2)3)50-38-22-33(11-12-36(38)41)60-18-17-52-14-9-8-10-15-52;1-5-16-11-26(16,24(32)33)12-21(29)20-9-17(28)13-27(20)23(31)19(25(2,3)4)10-22(30)34-18-7-14-6-15(14)8-18;1-16(2)24-21-8-11-28(26-21)22-15-19(23)18-7-6-17(14-20(18)25-22)29-13-12-27-9-4-3-5-10-27/h11-13,16,22,25,29-32,34-35,37,39H,7-10,14-15,17-21,23-24,26-28H2,1-6H3,(H,49,51)(H,58,59);14-20,28H,5-13H2,1-4H3,(H,32,33);6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,24,26)/t30?,31?,32?,34?,35-,37-,39?,48?;14?,15?,16?,17-,18?,19-,20?,26?;/m11./s1.
What are the key properties of 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine?
1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine has a molecular weight of 1746.64 g/mol, XLogP of 14.87, 34 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[2-[(4R)-1-[(2S)-2-[2-(3-bicyclo[3.1.0]hexanyloxy)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-piperidin-1-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;1-[4-chloro-7-(2-piperidin-1-ylethoxy)quinolin-2-yl]-N-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 159684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).