2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H33N7O2 — CID 138463943

IUPAC2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccn(C)n5)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H33N7O2/c1-4-11-36(12-5-2)29(38)23-15-22-7-6-21(16-27(22)33-28(31)17-23)20-8-9-26-24(14-20)18-32-37(30(26)39)19-25-10-13-35(3)34-25/h6-10,13-16,18H,4-5,11-12,17,19H2,1-3H3,(H2,31,33)
InChIKeyYVKNLQNQEFHJNC-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.27
Rot. Bonds8

About 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463943) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463943
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccn(C)n5)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H33N7O2/c1-4-11-36(12-5-2)29(38)23-15-22-7-6-21(16-27(22)33-28(31)17-23)20-8-9-26-24(14-20)18-32-37(30(26)39)19-25-10-13-35(3)34-25/h6-10,13-16,18H,4-5,11-12,17,19H2,1-3H3,(H2,31,33)
InChIKeyYVKNLQNQEFHJNC-UHFFFAOYSA-N
XLogP4.27
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463943) is 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccn(C)n5)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is YVKNLQNQEFHJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-4-11-36(12-5-2)29(38)23-15-22-7-6-21(16-27(22)33-28(31)17-23)20-8-9-26-24(14-20)18-32-37(30(26)39)19-25-10-13-35(3)34-25/h6-10,13-16,18H,4-5,11-12,17,19H2,1-3H3,(H2,31,33).
What are the key properties of 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).