4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide

C36H69N5O — CID 142305144

About 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide

4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide (PubChem CID 142305144) has the molecular formula C36H69N5O and a molecular weight of 587.98 g/mol. Its IUPAC name is 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide.

Molecular Properties

• Compound Name: 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide
• PubChem CID: 142305144
• Molecular Formula: C36H69N5O
• Molecular Weight: 587.98 g/mol
• Exact Mass: 587.55
• IUPAC Name: 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide
• SMILES: CCN(CC)C(=O)CCCC1CCC2C3CCC4CC(NCCCN(CCCN)CCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C36H69N5O/c1-5-41(6-2)34(42)12-7-11-28-14-16-32-31-15-13-29-27-30(17-19-36(29,4)33(31)18-20-35(28,32)3)39-23-10-26-40(24-8-21-37)25-9-22-38/h28-33,39H,5-27,37-38H2,1-4H3
• InChIKey: DZACTEKZKYXMMK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide?

The IUPAC name of 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide (CID 142305144) is 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide.

What is the SMILES notation for 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide?

The canonical SMILES for 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCC1CCC2C3CCC4CC(NCCCN(CCCN)CCCN)CCC4(C)C3CCC12C.

What is the InChIKey of 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide?

The InChIKey is DZACTEKZKYXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69N5O/c1-5-41(6-2)34(42)12-7-11-28-14-16-32-31-15-13-29-27-30(17-19-36(29,4)33(31)18-20-35(28,32)3)39-23-10-26-40(24-8-21-37)25-9-22-38/h28-33,39H,5-27,37-38H2,1-4H3.

What are the key properties of 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide?

4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide has a molecular weight of 587.98 g/mol, XLogP of 6.03, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-diethylbutanamide is sourced from PubChem (CID 142305144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).