1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

C37H43Cl2N5O4 — CID 10941493

IUPAC1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N(C)C)(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H43Cl2N5O4/c1-41(2)36(47)37(44-17-8-7-11-32(44)45)15-19-43(20-16-37)18-14-27(25-12-13-30(38)31(39)22-25)24-42(3)35(46)33-29-10-6-5-9-26(29)21-28(23-40)34(33)48-4/h5-6,9-10,12-13,21-22,27H,7-8,11,14-20,24H2,1-4H3/t27-/m1/s1
InChIKeyDATFLFHMJWWZJT-HHHXNRCGSA-N
MW692.69 g/mol
LogP6.21
Rot. Bonds10

About 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 10941493) has the molecular formula C37H43Cl2N5O4 and a molecular weight of 692.69 g/mol. Its IUPAC name is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
PubChem CID10941493
Molecular FormulaC37H43Cl2N5O4
Molecular Weight692.69 g/mol
Exact Mass691.27
IUPAC Name1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N(C)C)(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H43Cl2N5O4/c1-41(2)36(47)37(44-17-8-7-11-32(44)45)15-19-43(20-16-37)18-14-27(25-12-13-30(38)31(39)22-25)24-42(3)35(46)33-29-10-6-5-9-26(29)21-28(23-40)34(33)48-4/h5-6,9-10,12-13,21-22,27H,7-8,11,14-20,24H2,1-4H3/t27-/m1/s1
InChIKeyDATFLFHMJWWZJT-HHHXNRCGSA-N
XLogP6.21
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide (CID 10941493) is 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(C(=O)N(C)C)(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is DATFLFHMJWWZJT-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H43Cl2N5O4/c1-41(2)36(47)37(44-17-8-7-11-32(44)45)15-19-43(20-16-37)18-14-27(25-12-13-30(38)31(39)22-25)24-42(3)35(46)33-29-10-6-5-9-26(29)21-28(23-40)34(33)48-4/h5-6,9-10,12-13,21-22,27H,7-8,11,14-20,24H2,1-4H3/t27-/m1/s1.
What are the key properties of 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide?
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 692.69 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 10941493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).