(1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C28H36N2O2 — CID 158341075

About (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 158341075) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

• Compound Name: (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• PubChem CID: 158341075
• Molecular Formula: C28H36N2O2
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.28
• IUPAC Name: (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• SMILES: COCCCc1ccccc1Nc1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
• InChI: InChI=1S/C28H36N2O2/c1-19-26-27(31)23-13-12-22(29-25-9-5-4-7-21(25)8-6-16-32-3)17-24(23)28(19,2)14-15-30(26)18-20-10-11-20/h4-5,7,9,12-13,17,19-20,26,29H,6,8,10-11,14-16,18H2,1-3H3/t19-,26?,28+/m0/s1
• InChIKey: GRDYRICAJXYZAY-FVTDGNEISA-N
• XLogP: 5.58
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 158341075) is (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

What is the SMILES notation for (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCCc1ccccc1Nc1ccc2c(c1)[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C.

What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

The InChIKey is GRDYRICAJXYZAY-FVTDGNEISA-N. The full InChI is InChI=1S/C28H36N2O2/c1-19-26-27(31)23-13-12-22(29-25-9-5-4-7-21(25)8-6-16-32-3)17-24(23)28(19,2)14-15-30(26)18-20-10-11-20/h4-5,7,9,12-13,17,19-20,26,29H,6,8,10-11,14-16,18H2,1-3H3/t19-,26?,28+/m0/s1.

What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?

(1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 432.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 158341075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).