N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C32H39N7O4 — CID 118034258

About N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 118034258) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 118034258
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)CN(c1cc(OC)cc(OC)c1)C(=O)N(C)C2
• InChI: InChI=1S/C32H39N7O4/c1-6-31(40)35-29-17-24(38-12-10-37(7-2)11-13-38)8-9-28(29)34-30-14-22-20-36(3)32(41)39(21-23(22)19-33-30)25-15-26(42-4)18-27(16-25)43-5/h6,8-9,14-19H,1,7,10-13,20-21H2,2-5H3,(H,33,34)(H,35,40)
• InChIKey: PZVXSZINUUOHBE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 118034258) is N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)CN(c1cc(OC)cc(OC)c1)C(=O)N(C)C2.

What is the InChIKey of N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is PZVXSZINUUOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-6-31(40)35-29-17-24(38-12-10-37(7-2)11-13-38)8-9-28(29)34-30-14-22-20-36(3)32(41)39(21-23(22)19-33-30)25-15-26(42-4)18-27(16-25)43-5/h6,8-9,14-19H,1,7,10-13,20-21H2,2-5H3,(H,33,34)(H,35,40).

What are the key properties of N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 585.71 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 118034258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).