(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

C28H41N3O3 — CID 171364175

About (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 171364175) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
• PubChem CID: 171364175
• Molecular Formula: C28H41N3O3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.31
• IUPAC Name: (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
• SMILES: COc1ccc(C(NC(=O)N2CCCC3=CC4C[C@@H](CN5CCCCC45)C32)C(C)C)cc1OC
• InChI: InChI=1S/C28H41N3O3/c1-18(2)26(19-10-11-24(33-3)25(16-19)34-4)29-28(32)31-13-7-8-20-14-21-15-22(27(20)31)17-30-12-6-5-9-23(21)30/h10-11,14,16,18,21-23,26-27H,5-9,12-13,15,17H2,1-4H3,(H,29,32)/t21?,22-,23?,26?,27?/m0/s1
• InChIKey: VUKYGCWKRDSUIU-AANIIUONSA-N
• XLogP: 5.01
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The IUPAC name of (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (CID 171364175) is (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

What is the SMILES notation for (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The canonical SMILES for (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is COc1ccc(C(NC(=O)N2CCCC3=CC4C[C@@H](CN5CCCCC45)C32)C(C)C)cc1OC.

What is the InChIKey of (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The InChIKey is VUKYGCWKRDSUIU-AANIIUONSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-18(2)26(19-10-11-24(33-3)25(16-19)34-4)29-28(32)31-13-7-8-20-14-21-15-22(27(20)31)17-30-12-6-5-9-23(21)30/h10-11,14,16,18,21-23,26-27H,5-9,12-13,15,17H2,1-4H3,(H,29,32)/t21?,22-,23?,26?,27?/m0/s1.

What are the key properties of (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide has a molecular weight of 467.65 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 171364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).