(9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C29H27N5O3 — CID 92874772

About (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874772) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874772
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1cccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccco2)c1
• InChI: InChI=1S/C29H27N5O3/c1-20-25-19-33(29(35)30-18-24-13-8-16-37-24)27(21-9-6-12-23(17-21)36-2)26-14-7-15-32(26)28(25)34(31-20)22-10-4-3-5-11-22/h3-17,27H,18-19H2,1-2H3,(H,30,35)/t27-/m1/s1
• InChIKey: QREGSXCYRRDRHX-HHHXNRCGSA-N
• XLogP: 5.39
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874772) is (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1cccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccco2)c1.

What is the InChIKey of (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is QREGSXCYRRDRHX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-20-25-19-33(29(35)30-18-24-13-8-16-37-24)27(21-9-6-12-23(17-21)36-2)26-14-7-15-32(26)28(25)34(31-20)22-10-4-3-5-11-22/h3-17,27H,18-19H2,1-2H3,(H,30,35)/t27-/m1/s1.

What are the key properties of (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

(9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).