N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide

C34H43N7O3 — CID 10603613

About N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide

N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide (PubChem CID 10603613) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide
• PubChem CID: 10603613
• Molecular Formula: C34H43N7O3
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.34
• IUPAC Name: N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide
• SMILES: CCN1CCN(c2ccc(CN(C)CCN(CC)C(=O)CCC(=O)N3c4ccccc4C(=O)Nc4cccnc43)cc2)CC1
• InChI: InChI=1S/C34H43N7O3/c1-4-38-20-23-40(24-21-38)27-14-12-26(13-15-27)25-37(3)19-22-39(5-2)31(42)16-17-32(43)41-30-11-7-6-9-28(30)34(44)36-29-10-8-18-35-33(29)41/h6-15,18H,4-5,16-17,19-25H2,1-3H3,(H,36,44)
• InChIKey: HYBNIEDOZATWDF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?

The IUPAC name of N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide (CID 10603613) is N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide.

What is the SMILES notation for N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?

The canonical SMILES for N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide is CCN1CCN(c2ccc(CN(C)CCN(CC)C(=O)CCC(=O)N3c4ccccc4C(=O)Nc4cccnc43)cc2)CC1.

What is the InChIKey of N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?

The InChIKey is HYBNIEDOZATWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-4-38-20-23-40(24-21-38)27-14-12-26(13-15-27)25-37(3)19-22-39(5-2)31(42)16-17-32(43)41-30-11-7-6-9-28(30)34(44)36-29-10-8-18-35-33(29)41/h6-15,18H,4-5,16-17,19-25H2,1-3H3,(H,36,44).

What are the key properties of N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide?

N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide has a molecular weight of 597.76 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl-methylamino]ethyl]-4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butanamide is sourced from PubChem (CID 10603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).