(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide

C30H39N3O7 — CID 98418316

IUPAC(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C30H39N3O7/c1-37-22-13-11-19(12-14-22)28(34)31-23-9-5-6-10-24(23)32-29(35)20-8-7-15-33(18-20)30(36)21-16-25(38-2)27(40-4)26(17-21)39-3/h11-14,16-17,20,23-24H,5-10,15,18H2,1-4H3,(H,31,34)(H,32,35)/t20-,23-,24-/m1/s1
InChIKeyMIKDXUWRYYKNBT-AGILITTLSA-N
MW553.66 g/mol
LogP3.43
Rot. Bonds9

About (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide

(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide (PubChem CID 98418316) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
PubChem CID98418316
Molecular FormulaC30H39N3O7
Molecular Weight553.66 g/mol
Exact Mass553.28
IUPAC Name(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C30H39N3O7/c1-37-22-13-11-19(12-14-22)28(34)31-23-9-5-6-10-24(23)32-29(35)20-8-7-15-33(18-20)30(36)21-16-25(38-2)27(40-4)26(17-21)39-3/h11-14,16-17,20,23-24H,5-10,15,18H2,1-4H3,(H,31,34)(H,32,35)/t20-,23-,24-/m1/s1
InChIKeyMIKDXUWRYYKNBT-AGILITTLSA-N
XLogP3.43
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 51071660
N-propyl-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
CID 49402246
1-(3,5-dimethylbenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]piperidine-3-carboxamide
CID 55878443
(3S)-1-(3,5-dimethylbenzoyl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 94082813
N-(2,4-dimethoxyphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 50803885
N-[(2R)-2-acetamidocyclohexyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 46170994
(3S)-1-(2-fluorobenzoyl)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013704
(3S)-1-(4-chlorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 26735004
N-(4-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55623806
1-(4-methoxybenzoyl)-N-[(2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-4-carboxamide
CID 46170920
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94029737

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide (CID 98418316) is (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide?
The InChIKey is MIKDXUWRYYKNBT-AGILITTLSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-37-22-13-11-19(12-14-22)28(34)31-23-9-5-6-10-24(23)32-29(35)20-8-7-15-33(18-20)30(36)21-16-25(38-2)27(40-4)26(17-21)39-3/h11-14,16-17,20,23-24H,5-10,15,18H2,1-4H3,(H,31,34)(H,32,35)/t20-,23-,24-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide?
(3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 98418316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).