(Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C46H65N9O2 — CID 172596301

About (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596301) has the molecular formula C46H65N9O2 and a molecular weight of 776.09 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596301
• Molecular Formula: C46H65N9O2
• Molecular Weight: 776.09 g/mol
• Exact Mass: 775.53
• IUPAC Name: (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: [H]/N=C/c1c(N)cc(C)c(C2CC2)c1-c1cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2c2c1=NC(C)C(C)C=2
• InChI: InChI=1S/C46H65N9O2/c1-9-11-13-18-46(6,17-12-10-2)27-57-45-52-38-24-34(40-35(25-47)36(48)22-29(4)39(40)31-15-16-31)42-33(21-28(3)30(5)51-42)41(38)43(53-45)55-20-14-19-50-32(26-55)23-37(49)44(56)54(7)8/h21-25,28,30-31,47H,9-20,26-27,48-49H2,1-8H3/b37-23-,47-25+
• InChIKey: PRFLYVNZASPRAM-JGAKLKITSA-N
• XLogP: 7.24
• TPSA: 159.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.09
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596301) is (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is [H]/N=C/c1c(N)cc(C)c(C2CC2)c1-c1cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2c2c1=NC(C)C(C)C=2.

What is the InChIKey of (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is PRFLYVNZASPRAM-JGAKLKITSA-N. The full InChI is InChI=1S/C46H65N9O2/c1-9-11-13-18-46(6,17-12-10-2)27-57-45-52-38-24-34(40-35(25-47)36(48)22-29(4)39(40)31-15-16-31)42-33(21-28(3)30(5)51-42)41(38)43(53-45)55-20-14-19-50-32(26-55)23-37(49)44(56)54(7)8/h21-25,28,30-31,47H,9-20,26-27,48-49H2,1-8H3/b37-23-,47-25+.

What are the key properties of (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 776.09 g/mol, XLogP of 7.24, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[6-(5-amino-2-cyclopropyl-6-methanimidoyl-3-methylphenyl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).