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

C32H31N5O3 — CID 98330933

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

(9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98330933) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is (9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-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)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98330933
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: (9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(OC)c1)[C@H](c1cccc(OC)c1)c1cccn1-2
• InChI: InChI=1S/C32H31N5O3/c1-4-28-27-21-36(32(38)33-23-12-9-16-26(20-23)40-3)30(22-11-8-15-25(19-22)39-2)29-17-10-18-35(29)31(27)37(34-28)24-13-6-5-7-14-24/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m1/s1
• InChIKey: KWXOWFPGODQUGY-SSEXGKCCSA-N
• XLogP: 6.38
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-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)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98330933) is (9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-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)-5-ethyl-N,9-bis(3-methoxyphenyl)-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)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(OC)c1)[C@H](c1cccc(OC)c1)c1cccn1-2.

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

The InChIKey is KWXOWFPGODQUGY-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-4-28-27-21-36(32(38)33-23-12-9-16-26(20-23)40-3)30(22-11-8-15-25(19-22)39-2)29-17-10-18-35(29)31(27)37(34-28)24-13-6-5-7-14-24/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m1/s1.

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

(9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-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 533.63 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-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 98330933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).