N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

C31H35N5O5 — CID 45194158

About N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide (PubChem CID 45194158) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• PubChem CID: 45194158
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• SMILES: COc1cc(CN(C(=O)c2cccc(N3CCNC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1
• InChI: InChI=1S/C31H35N5O5/c1-40-28-19-22(11-12-27(28)41-18-13-24-8-2-4-14-32-24)21-36(26-10-3-5-15-33-29(26)37)30(38)23-7-6-9-25(20-23)35-17-16-34-31(35)39/h2,4,6-9,11-12,14,19-20,26H,3,5,10,13,15-18,21H2,1H3,(H,33,37)(H,34,39)/t26-/m0/s1
• InChIKey: MMINKHZXXXLSQD-SANMLTNESA-N
• XLogP: 3.55
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide?

The IUPAC name of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide (CID 45194158) is N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide.

What is the SMILES notation for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide?

The canonical SMILES for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide is COc1cc(CN(C(=O)c2cccc(N3CCNC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1.

What is the InChIKey of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide?

The InChIKey is MMINKHZXXXLSQD-SANMLTNESA-N. The full InChI is InChI=1S/C31H35N5O5/c1-40-28-19-22(11-12-27(28)41-18-13-24-8-2-4-14-32-24)21-36(26-10-3-5-15-33-29(26)37)30(38)23-7-6-9-25(20-23)35-17-16-34-31(35)39/h2,4,6-9,11-12,14,19-20,26H,3,5,10,13,15-18,21H2,1H3,(H,33,37)(H,34,39)/t26-/m0/s1.

What are the key properties of N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide?

N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide has a molecular weight of 557.65 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide is sourced from PubChem (CID 45194158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).