N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C51H62N12O8 — CID 158527545

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

N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 158527545) has the molecular formula C51H62N12O8 and a molecular weight of 971.13 g/mol. Its IUPAC name is N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 158527545
• Molecular Formula: C51H62N12O8
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.48
• IUPAC Name: N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: COCCN1C[C@H](c2ccccc2)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C1NCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C27H34N6O4.C24H28N6O4/c1-37-17-16-32-18-20(19-6-3-2-4-7-19)9-10-22(25(32)34)29-26(35)31-14-11-21(12-15-31)33-23-8-5-13-28-24(23)30-27(33)36;31-18-6-3-15(4-7-18)16-5-8-19(22(32)26-14-16)27-23(33)29-12-9-17(10-13-29)30-20-2-1-11-25-21(20)28-24(30)34/h2-8,13,20-22H,9-12,14-18H2,1H3,(H,29,35)(H,28,30,36);1-4,6-7,11,16-17,19,31H,5,8-10,12-14H2,(H,26,32)(H,27,33)(H,25,28,34)/t20-,22-;16?,19-/m11/s1
• InChIKey: HMYRXYRFASCJPJ-PHDMAPAQSA-N
• XLogP: 4.33
• TPSA: 244.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 158527545) is N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-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-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is COCCN1C[C@H](c2ccccc2)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C1NCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The InChIKey is HMYRXYRFASCJPJ-PHDMAPAQSA-N. The full InChI is InChI=1S/C27H34N6O4.C24H28N6O4/c1-37-17-16-32-18-20(19-6-3-2-4-7-19)9-10-22(25(32)34)29-26(35)31-14-11-21(12-15-31)33-23-8-5-13-28-24(23)30-27(33)36;31-18-6-3-15(4-7-18)16-5-8-19(22(32)26-14-16)27-23(33)29-12-9-17(10-13-29)30-20-2-1-11-25-21(20)28-24(30)34/h2-8,13,20-22H,9-12,14-18H2,1H3,(H,29,35)(H,28,30,36);1-4,6-7,11,16-17,19,31H,5,8-10,12-14H2,(H,26,32)(H,27,33)(H,25,28,34)/t20-,22-;16?,19-/m11/s1.

What are the key properties of N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 971.13 g/mol, XLogP of 4.33, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-6-(4-hydroxyphenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 158527545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).