N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C25H30N6O4 — CID 23656750

IUPACN-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCOc1ccccc1C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIInChI=1S/C25H30N6O4/c1-35-21-7-3-2-5-18(21)16-8-9-19(23(32)27-15-16)28-24(33)30-13-10-17(11-14-30)31-20-6-4-12-26-22(20)29-25(31)34/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,27,32)(H,28,33)(H,26,29,34)/t16?,19-/m1/s1
InChIKeyMHDQYCFTKWLOFC-LRTDYKAYSA-N
MW478.55 g/mol
LogP2.14
Rot. Bonds4

About N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 23656750) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID23656750
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC NameN-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCOc1ccccc1C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIInChI=1S/C25H30N6O4/c1-35-21-7-3-2-5-18(21)16-8-9-19(23(32)27-15-16)28-24(33)30-13-10-17(11-14-30)31-20-6-4-12-26-22(20)29-25(31)34/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,27,32)(H,28,33)(H,26,29,34)/t16?,19-/m1/s1
InChIKeyMHDQYCFTKWLOFC-LRTDYKAYSA-N
XLogP2.14
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 23656750) is N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is COc1ccccc1C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1.
What is the InChIKey of N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is MHDQYCFTKWLOFC-LRTDYKAYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-35-21-7-3-2-5-18(21)16-8-9-19(23(32)27-15-16)28-24(33)30-13-10-17(11-14-30)31-20-6-4-12-26-22(20)29-25(31)34/h2-7,12,16-17,19H,8-11,13-15H2,1H3,(H,27,32)(H,28,33)(H,26,29,34)/t16?,19-/m1/s1.
What are the key properties of N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-(2-methoxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23656750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).