2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C61H71N9O4 — CID 166971366

About 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971366) has the molecular formula C61H71N9O4 and a molecular weight of 994.30 g/mol. Its IUPAC name is 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 166971366
• Molecular Formula: C61H71N9O4
• Molecular Weight: 994.30 g/mol
• Exact Mass: 993.56
• IUPAC Name: 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC4CN(CCN(CCC)C(=O)C5=Cc6ccc(-c7ccc8c(=O)n(CCC9CC9)ccc8c7)cc6N=C(N)C5)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C61H71N9O4/c1-5-21-68(22-6-2)59(72)52-31-49-13-10-45(33-55(49)64-57(62)35-52)43-12-15-51(40-71)47(29-43)19-24-66(4)37-42-38-67(39-42)27-28-69(23-7-3)60(73)53-32-50-14-11-46(34-56(50)65-58(63)36-53)44-16-17-54-48(30-44)20-26-70(61(54)74)25-18-41-8-9-41/h10-17,19-20,24,26,29-34,40-42H,5-9,18,21-23,25,27-28,35-39H2,1-4H3,(H2,62,64)(H2,63,65)/b24-19-
• InChIKey: GELOTRLPLUDHHL-CLCOLTQESA-N
• XLogP: 9.92
• TPSA: 162.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.30
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971366) is 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(/C=C\N(C)CC4CN(CCN(CCC)C(=O)C5=Cc6ccc(-c7ccc8c(=O)n(CCC9CC9)ccc8c7)cc6N=C(N)C5)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is GELOTRLPLUDHHL-CLCOLTQESA-N. The full InChI is InChI=1S/C61H71N9O4/c1-5-21-68(22-6-2)59(72)52-31-49-13-10-45(33-55(49)64-57(62)35-52)43-12-15-51(40-71)47(29-43)19-24-66(4)37-42-38-67(39-42)27-28-69(23-7-3)60(73)53-32-50-14-11-46(34-56(50)65-58(63)36-53)44-16-17-54-48(30-44)20-26-70(61(54)74)25-18-41-8-9-41/h10-17,19-20,24,26,29-34,40-42H,5-9,18,21-23,25,27-28,35-39H2,1-4H3,(H2,62,64)(H2,63,65)/b24-19-.

What are the key properties of 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 994.30 g/mol, XLogP of 9.92, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).