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N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C25H29N5O4 — CID 123942195

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C1CCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H29N5O4/c31-19-7-3-16(4-8-19)17-5-9-20(22(32)10-6-17)27-24(33)29-14-11-18(12-15-29)30-21-2-1-13-26-23(21)28-25(30)34/h1-4,7-8,13,17-18,20,31H,5-6,9-12,14-15H2,(H,27,33)(H,26,28,34)/t17?,20-/m1/s1
InChIKeyPNINCASHFDXPKS-UUSAFJCLSA-N
MW463.54 g/mol
LogP3.07
Rot. Bonds3

About N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 123942195) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID123942195
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C1CCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H29N5O4/c31-19-7-3-16(4-8-19)17-5-9-20(22(32)10-6-17)27-24(33)29-14-11-18(12-15-29)30-21-2-1-13-26-23(21)28-25(30)34/h1-4,7-8,13,17-18,20,31H,5-6,9-12,14-15H2,(H,27,33)(H,26,28,34)/t17?,20-/m1/s1
InChIKeyPNINCASHFDXPKS-UUSAFJCLSA-N
XLogP3.07
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 123942195) is N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C1CCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is PNINCASHFDXPKS-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-19-7-3-16(4-8-19)17-5-9-20(22(32)10-6-17)27-24(33)29-14-11-18(12-15-29)30-21-2-1-13-26-23(21)28-25(30)34/h1-4,7-8,13,17-18,20,31H,5-6,9-12,14-15H2,(H,27,33)(H,26,28,34)/t17?,20-/m1/s1.
What are the key properties of N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-(4-hydroxyphenyl)-2-oxocycloheptyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 123942195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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