4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C46H57N5O8S — CID 90100300

IUPAC4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
SMILESC=CC1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)CC1CCCCC1)C(=O)N(C1CC1)S(=O)O
InChIInChI=1S/C46H57N5O8S/c1-3-33-28-46(33,45(55)51(60(56)57)34-17-18-34)48-43(53)40-26-36(59-41-27-38(31-15-9-5-10-16-31)47-39-25-35(58-2)19-20-37(39)41)29-50(40)44(54)32(23-30-13-7-4-8-14-30)24-42(52)49-21-11-6-12-22-49/h3,5,9-10,15-16,19-20,25,27,30,32-34,36,40H,1,4,6-8,11-14,17-18,21-24,26,28-29H2,2H3,(H,48,53)(H,56,57)/t32-,33?,36-,40?,46?/m1/s1
InChIKeyCAWXBDGGLVXMEV-GATNBSKISA-N
MW840.06 g/mol
LogP6.44
Rot. Bonds15

About 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90100300) has the molecular formula C46H57N5O8S and a molecular weight of 840.06 g/mol. Its IUPAC name is 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

Compound Name4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
PubChem CID90100300
Molecular FormulaC46H57N5O8S
Molecular Weight840.06 g/mol
Exact Mass839.39
IUPAC Name4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
SMILESC=CC1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)CC1CCCCC1)C(=O)N(C1CC1)S(=O)O
InChIInChI=1S/C46H57N5O8S/c1-3-33-28-46(33,45(55)51(60(56)57)34-17-18-34)48-43(53)40-26-36(59-41-27-38(31-15-9-5-10-16-31)47-39-25-35(58-2)19-20-37(39)41)29-50(40)44(54)32(23-30-13-7-4-8-14-30)24-42(52)49-21-11-6-12-22-49/h3,5,9-10,15-16,19-20,25,27,30,32-34,36,40H,1,4,6-8,11-14,17-18,21-24,26,28-29H2,2H3,(H,48,53)(H,56,57)/t32-,33?,36-,40?,46?/m1/s1
InChIKeyCAWXBDGGLVXMEV-GATNBSKISA-N
XLogP6.44
TPSA158.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline with MolForge

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Related Compounds

4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100547
4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099933
4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100466
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100291
4-[(3R,5S)-5-[[(1R,2S)-1-[(1-chlorocyclopropyl)-sulfinatocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100872
1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68771449
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-4-oxo-4-piperidin-1-yl-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59450671
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
ethyl 1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-piperidin-1-ylacetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 25006658
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450716

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The IUPAC name of 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90100300) is 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.
What is the SMILES notation for 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The canonical SMILES for 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=CC1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)CC1CCCCC1)C(=O)N(C1CC1)S(=O)O.
What is the InChIKey of 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The InChIKey is CAWXBDGGLVXMEV-GATNBSKISA-N. The full InChI is InChI=1S/C46H57N5O8S/c1-3-33-28-46(33,45(55)51(60(56)57)34-17-18-34)48-43(53)40-26-36(59-41-27-38(31-15-9-5-10-16-31)47-39-25-35(58-2)19-20-37(39)41)29-50(40)44(54)32(23-30-13-7-4-8-14-30)24-42(52)49-21-11-6-12-22-49/h3,5,9-10,15-16,19-20,25,27,30,32-34,36,40H,1,4,6-8,11-14,17-18,21-24,26,28-29H2,2H3,(H,48,53)(H,56,57)/t32-,33?,36-,40?,46?/m1/s1.
What are the key properties of 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 840.06 g/mol, XLogP of 6.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).