(9S)-N-(3-ethoxypropyl)-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

C29H33N5O3 — CID 92892557

About (9S)-N-(3-ethoxypropyl)-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

(9S)-N-(3-ethoxypropyl)-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 92892557) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (9S)-N-(3-ethoxypropyl)-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: (9S)-N-(3-ethoxypropyl)-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: 92892557
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: (9S)-N-(3-ethoxypropyl)-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: CCOCCCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H33N5O3/c1-4-37-18-10-16-30-29(35)33-20-25-21(2)31-34(23-12-6-5-7-13-23)28(25)32-17-9-15-26(32)27(33)22-11-8-14-24(19-22)36-3/h5-9,11-15,17,19,27H,4,10,16,18,20H2,1-3H3,(H,30,35)/t27-/m0/s1
• InChIKey: JYBHSSJMZGPQFE-MHZLTWQESA-N
• XLogP: 5.02
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3-ethoxypropyl)-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 (9S)-N-(3-ethoxypropyl)-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 92892557) is (9S)-N-(3-ethoxypropyl)-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 (9S)-N-(3-ethoxypropyl)-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 (9S)-N-(3-ethoxypropyl)-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 CCOCCCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of (9S)-N-(3-ethoxypropyl)-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 JYBHSSJMZGPQFE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N5O3/c1-4-37-18-10-16-30-29(35)33-20-25-21(2)31-34(23-12-6-5-7-13-23)28(25)32-17-9-15-26(32)27(33)22-11-8-14-24(19-22)36-3/h5-9,11-15,17,19,27H,4,10,16,18,20H2,1-3H3,(H,30,35)/t27-/m0/s1.

What are the key properties of (9S)-N-(3-ethoxypropyl)-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?

(9S)-N-(3-ethoxypropyl)-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 499.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3-ethoxypropyl)-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 92892557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).