2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H33N7O2 — CID 138656428

About 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656428) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138656428
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCc5cn[nH]c5)ncc4c3)cc2N=C(N)C1
• InChI: InChI=1S/C30H33N7O2/c1-3-10-36(11-4-2)29(38)24-14-23-6-5-22(15-27(23)35-28(31)16-24)21-7-8-26-25(13-21)19-34-37(30(26)39)12-9-20-17-32-33-18-20/h5-8,13-15,17-19H,3-4,9-12,16H2,1-2H3,(H2,31,35)(H,32,33)
• InChIKey: OWQAPYPNNSPNRV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 122.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656428) is 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCc5cn[nH]c5)ncc4c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is OWQAPYPNNSPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-3-10-36(11-4-2)29(38)24-14-23-6-5-22(15-27(23)35-28(31)16-24)21-7-8-26-25(13-21)19-34-37(30(26)39)12-9-20-17-32-33-18-20/h5-8,13-15,17-19H,3-4,9-12,16H2,1-2H3,(H2,31,35)(H,32,33).

What are the key properties of 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).