1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C33H42N4O4 — CID 90890364

About 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 90890364) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• PubChem CID: 90890364
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
• SMILES: COc1ccc(-c2cc(NC(=O)NC3=C(C(=O)C4CCN(C)C(=O)C(C)(C)C4)C=C(C(C)(C)C)C3)ccc2C)cn1
• InChI: InChI=1S/C33H42N4O4/c1-20-9-11-24(17-25(20)22-10-12-28(41-8)34-19-22)35-31(40)36-27-16-23(32(2,3)4)15-26(27)29(38)21-13-14-37(7)30(39)33(5,6)18-21/h9-12,15,17,19,21H,13-14,16,18H2,1-8H3,(H2,35,36,40)
• InChIKey: ROUGHCHQSAOOBN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The IUPAC name of 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 90890364) is 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

What is the SMILES notation for 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The canonical SMILES for 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)NC3=C(C(=O)C4CCN(C)C(=O)C(C)(C)C4)C=C(C(C)(C)C)C3)ccc2C)cn1.

What is the InChIKey of 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

The InChIKey is ROUGHCHQSAOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-20-9-11-24(17-25(20)22-10-12-28(41-8)34-19-22)35-31(40)36-27-16-23(32(2,3)4)15-26(27)29(38)21-13-14-37(7)30(39)33(5,6)18-21/h9-12,15,17,19,21H,13-14,16,18H2,1-8H3,(H2,35,36,40).

What are the key properties of 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?

1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 558.72 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-tert-butyl-2-(1,6,6-trimethyl-7-oxoazepane-4-carbonyl)cyclopenta-1,3-dien-1-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 90890364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).