methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate

C34H36Cl2N4O3 — CID 154999423

IUPACmethyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate
SMILESCOC(=O)c1ccc2c3n(nc2c1C)C[C@H]1C(C2C=CC=C2Cl)[C@](C)(C(=O)Nc2cccc(Cl)c2)N(CC2CC2)[C@H]1CC3
InChIInChI=1S/C34H36Cl2N4O3/c1-19-23(32(41)43-3)12-13-25-29-15-14-28-26(18-40(29)38-31(19)25)30(24-8-5-9-27(24)36)34(2,39(28)17-20-10-11-20)33(42)37-22-7-4-6-21(35)16-22/h4-9,12-13,16,20,24,26,28,30H,10-11,14-15,17-18H2,1-3H3,(H,37,42)/t24?,26-,28+,30?,34-/m1/s1
InChIKeyWIHKEACVEGPFOE-FGRKLOFLSA-N
MW619.59 g/mol
LogP6.76
Rot. Bonds6

About methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate

methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate (PubChem CID 154999423) has the molecular formula C34H36Cl2N4O3 and a molecular weight of 619.59 g/mol. Its IUPAC name is methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate
PubChem CID154999423
Molecular FormulaC34H36Cl2N4O3
Molecular Weight619.59 g/mol
Exact Mass618.22
IUPAC Namemethyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate
SMILESCOC(=O)c1ccc2c3n(nc2c1C)C[C@H]1C(C2C=CC=C2Cl)[C@](C)(C(=O)Nc2cccc(Cl)c2)N(CC2CC2)[C@H]1CC3
InChIInChI=1S/C34H36Cl2N4O3/c1-19-23(32(41)43-3)12-13-25-29-15-14-28-26(18-40(29)38-31(19)25)30(24-8-5-9-27(24)36)34(2,39(28)17-20-10-11-20)33(42)37-22-7-4-6-21(35)16-22/h4-9,12-13,16,20,24,26,28,30H,10-11,14-15,17-18H2,1-3H3,(H,37,42)/t24?,26-,28+,30?,34-/m1/s1
InChIKeyWIHKEACVEGPFOE-FGRKLOFLSA-N
XLogP6.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate with MolForge

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Related Compounds

(3R,4R,5R,7R)-4-(3-bromo-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5-methyl-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708180
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-13-ethenyl-14-methoxy-5-methyl-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-5-carboxamide
CID 138708430
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-12-carboxylic acid
CID 146509041
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide
CID 130381068
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbutyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708192
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708315
(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 129271331
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 146426381
(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-(dimethylamino)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4-carboxamide
CID 129271400
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 120728109
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
CID 129271316

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate?
The IUPAC name of methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate (CID 154999423) is methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate.
What is the SMILES notation for methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate?
The canonical SMILES for methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate is COC(=O)c1ccc2c3n(nc2c1C)C[C@H]1C(C2C=CC=C2Cl)[C@](C)(C(=O)Nc2cccc(Cl)c2)N(CC2CC2)[C@H]1CC3.
What is the InChIKey of methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate?
The InChIKey is WIHKEACVEGPFOE-FGRKLOFLSA-N. The full InChI is InChI=1S/C34H36Cl2N4O3/c1-19-23(32(41)43-3)12-13-25-29-15-14-28-26(18-40(29)38-31(19)25)30(24-8-5-9-27(24)36)34(2,39(28)17-20-10-11-20)33(42)37-22-7-4-6-21(35)16-22/h4-9,12-13,16,20,24,26,28,30H,10-11,14-15,17-18H2,1-3H3,(H,37,42)/t24?,26-,28+,30?,34-/m1/s1.
What are the key properties of methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate?
methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate has a molecular weight of 619.59 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate is sourced from PubChem (CID 154999423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).