3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

C34H61N7O — CID 11376712

About 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 11376712) has the molecular formula C34H61N7O and a molecular weight of 583.91 g/mol. Its IUPAC name is 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 11376712
• Molecular Formula: C34H61N7O
• Molecular Weight: 583.91 g/mol
• Exact Mass: 583.49
• IUPAC Name: 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CCCNCCN(CCN)CCNCCCN1CN(c2ccccc2)C2(CCN(C3CCC(C(C)C)CC3)CC2)C1=O
• InChI: InChI=1S/C34H61N7O/c1-4-18-36-20-26-38(25-17-35)27-21-37-19-8-22-40-28-41(32-9-6-5-7-10-32)34(33(40)42)15-23-39(24-16-34)31-13-11-30(12-14-31)29(2)3/h5-7,9-10,29-31,36-37H,4,8,11-28,35H2,1-3H3
• InChIKey: DSZPLHJXZLTLPF-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 80.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.91
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 11376712) is 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is CCCNCCN(CCN)CCNCCCN1CN(c2ccccc2)C2(CCN(C3CCC(C(C)C)CC3)CC2)C1=O.

What is the InChIKey of 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is DSZPLHJXZLTLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N7O/c1-4-18-36-20-26-38(25-17-35)27-21-37-19-8-22-40-28-41(32-9-6-5-7-10-32)34(33(40)42)15-23-39(24-16-34)31-13-11-30(12-14-31)29(2)3/h5-7,9-10,29-31,36-37H,4,8,11-28,35H2,1-3H3.

What are the key properties of 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 583.91 g/mol, XLogP of 3.58, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-aminoethyl-[2-(propylamino)ethyl]amino]ethylamino]propyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 11376712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).