N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C37H41N5O5 — CID 46371813

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371813) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371813
• Molecular Formula: C37H41N5O5
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.31
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CCc1ccc(NC(=O)Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C37H41N5O5/c1-4-24-8-12-29(13-9-24)39-37(45)40-30-20-27(36(44)38-17-16-25-10-15-33(46-2)34(19-25)47-3)11-14-32(30)41-21-26-18-28(23-41)31-6-5-7-35(43)42(31)22-26/h5-15,19-20,26,28H,4,16-18,21-23H2,1-3H3,(H,38,44)(H2,39,40,45)
• InChIKey: IBYVDJGGLMAJRW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371813) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CCc1ccc(NC(=O)Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is IBYVDJGGLMAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-4-24-8-12-29(13-9-24)39-37(45)40-30-20-27(36(44)38-17-16-25-10-15-33(46-2)34(19-25)47-3)11-14-32(30)41-21-26-18-28(23-41)31-6-5-7-35(43)42(31)22-26/h5-15,19-20,26,28H,4,16-18,21-23H2,1-3H3,(H,38,44)(H2,39,40,45).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 635.77 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).