N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide

C29H31N3O5 — CID 92657513

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide (PubChem CID 92657513) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
• PubChem CID: 92657513
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccc(C)cc34)c2)cc1OC
• InChI: InChI=1S/C29H31N3O5/c1-18-8-10-24-22(14-18)23-17-29(2,37-24)32(28(34)31-23)21-7-5-6-20(16-21)27(33)30-13-12-19-9-11-25(35-3)26(15-19)36-4/h5-11,14-16,23H,12-13,17H2,1-4H3,(H,30,33)(H,31,34)/t23-,29-/m1/s1
• InChIKey: CAQLTARDINQMAX-RNWIMVQKSA-N
• XLogP: 4.75
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide (CID 92657513) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide is COc1ccc(CCNC(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccc(C)cc34)c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?

The InChIKey is CAQLTARDINQMAX-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18-8-10-24-22(14-18)23-17-29(2,37-24)32(28(34)31-23)21-7-5-6-20(16-21)27(33)30-13-12-19-9-11-25(35-3)26(15-19)36-4/h5-11,14-16,23H,12-13,17H2,1-4H3,(H,30,33)(H,31,34)/t23-,29-/m1/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide has a molecular weight of 501.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide is sourced from PubChem (CID 92657513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).