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

C29H38N2O3 — CID 146975059

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

(1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 146975059) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)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-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• PubChem CID: 146975059
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: (1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
• SMILES: COCCC(C)Oc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1
• InChI: InChI=1S/C29H38N2O3/c1-19(13-16-33-4)34-24-10-7-22(8-11-24)30-23-9-12-25-26(17-23)29(3)14-15-31(18-21-5-6-21)27(20(29)2)28(25)32/h7-12,17,19-21,27,30H,5-6,13-16,18H2,1-4H3/t19?,20-,27?,29+/m0/s1
• InChIKey: ANEKSNVVEBNQNA-IXGCZSIFSA-N
• XLogP: 5.81
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)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-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 146975059) is (1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)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-[4-(4-methoxybutan-2-yloxy)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-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCC(C)Oc1ccc(Nc2ccc3c(c2)[C@]2(C)CCN(CC4CC4)C(C3=O)[C@@H]2C)cc1.

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

The InChIKey is ANEKSNVVEBNQNA-IXGCZSIFSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-19(13-16-33-4)34-24-10-7-22(8-11-24)30-23-9-12-25-26(17-23)29(3)14-15-31(18-21-5-6-21)27(20(29)2)28(25)32/h7-12,17,19-21,27,30H,5-6,13-16,18H2,1-4H3/t19?,20-,27?,29+/m0/s1.

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

(1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 462.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 146975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).