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

C28H24ClN5O2 — CID 92874603

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

(9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 92874603) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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: (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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: 92874603
• Molecular Formula: C28H24ClN5O2
• Molecular Weight: 497.99 g/mol
• Exact Mass: 497.16
• IUPAC Name: (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)[C@@H](c1cccc(Cl)c1)c1cccn1-2
• InChI: InChI=1S/C28H24ClN5O2/c1-19-24-18-33(28(35)30-17-23-12-7-15-36-23)26(20-8-5-9-21(29)16-20)25-13-6-14-32(25)27(24)34(31-19)22-10-3-2-4-11-22/h2-16,26H,17-18H2,1H3,(H,30,35)/t26-/m0/s1
• InChIKey: IHGRVTWEYMLBOG-SANMLTNESA-N
• XLogP: 6.03
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874603) is (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)[C@@H](c1cccc(Cl)c1)c1cccn1-2.

What is the InChIKey of (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 IHGRVTWEYMLBOG-SANMLTNESA-N. The full InChI is InChI=1S/C28H24ClN5O2/c1-19-24-18-33(28(35)30-17-23-12-7-15-36-23)26(20-8-5-9-21(29)16-20)25-13-6-14-32(25)27(24)34(31-19)22-10-3-2-4-11-22/h2-16,26H,17-18H2,1H3,(H,30,35)/t26-/m0/s1.

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

(9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 497.99 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3-chlorophenyl)-N-(furan-2-ylmethyl)-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 92874603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).