N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide

C37H47N3O3 — CID 5159946

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide (PubChem CID 5159946) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide
• PubChem CID: 5159946
• Molecular Formula: C37H47N3O3
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.36
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide
• SMILES: COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C23CC4CC(CC(C4)C2)C3)c1
• InChI: InChI=1S/C37H47N3O3/c1-27(2)22-40(36(42)37-19-30-15-31(20-37)17-32(16-30)21-37)26-35(41)39(23-28-9-5-4-6-10-28)25-33-12-8-14-38(33)24-29-11-7-13-34(18-29)43-3/h4-14,18,27,30-32H,15-17,19-26H2,1-3H3
• InChIKey: GRFCHAGLJJJPOH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide (CID 5159946) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide is COc1cccc(Cn2cccc2CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C23CC4CC(CC(C4)C2)C3)c1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide?

The InChIKey is GRFCHAGLJJJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-27(2)22-40(36(42)37-19-30-15-31(20-37)17-32(16-30)21-37)26-35(41)39(23-28-9-5-4-6-10-28)25-33-12-8-14-38(33)24-29-11-7-13-34(18-29)43-3/h4-14,18,27,30-32H,15-17,19-26H2,1-3H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide has a molecular weight of 581.80 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 5159946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).