3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one

C28H34N6O3 — CID 91270548

About 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one

3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one (PubChem CID 91270548) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 91270548
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one
• SMILES: COc1ccc2c(c1)C(N=O)c1c-2c(N2CCN(C(=O)CCNCCN(C)C)CC2)nc2ccccc12
• InChI: InChI=1S/C28H34N6O3/c1-32(2)13-12-29-11-10-24(35)33-14-16-34(17-15-33)28-26-20-9-8-19(37-3)18-22(20)27(31-36)25(26)21-6-4-5-7-23(21)30-28/h4-9,18,27,29H,10-17H2,1-3H3
• InChIKey: HHXDZBRJSKETEZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one (CID 91270548) is 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one is COc1ccc2c(c1)C(N=O)c1c-2c(N2CCN(C(=O)CCNCCN(C)C)CC2)nc2ccccc12.

What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one?

The InChIKey is HHXDZBRJSKETEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-32(2)13-12-29-11-10-24(35)33-14-16-34(17-15-33)28-26-20-9-8-19(37-3)18-22(20)27(31-36)25(26)21-6-4-5-7-23(21)30-28/h4-9,18,27,29H,10-17H2,1-3H3.

What are the key properties of 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one?

3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one has a molecular weight of 502.62 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethylamino]-1-[4-(9-methoxy-11-nitroso-11H-indeno[1,2-c]quinolin-6-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91270548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).