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

C31H35N7O2 — CID 138656476

IUPAC2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCc5ccn(C)n5)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H35N7O2/c1-4-12-37(13-5-2)30(39)24-17-23-7-6-22(18-28(23)34-29(32)19-24)21-8-9-27-25(16-21)20-33-38(31(27)40)15-11-26-10-14-36(3)35-26/h6-10,14,16-18,20H,4-5,11-13,15,19H2,1-3H3,(H2,32,34)
InChIKeyBHIDMHDEYAAPAI-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.46
Rot. Bonds9

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

2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656476) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656476
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCc5ccn(C)n5)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H35N7O2/c1-4-12-37(13-5-2)30(39)24-17-23-7-6-22(18-28(23)34-29(32)19-24)21-8-9-27-25(16-21)20-33-38(31(27)40)15-11-26-10-14-36(3)35-26/h6-10,14,16-18,20H,4-5,11-13,15,19H2,1-3H3,(H2,32,34)
InChIKeyBHIDMHDEYAAPAI-UHFFFAOYSA-N
XLogP4.46
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.46
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-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656476) is 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCc5ccn(C)n5)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is BHIDMHDEYAAPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-4-12-37(13-5-2)30(39)24-17-23-7-6-22(18-28(23)34-29(32)19-24)21-8-9-27-25(16-21)20-33-38(31(27)40)15-11-26-10-14-36(3)35-26/h6-10,14,16-18,20H,4-5,11-13,15,19H2,1-3H3,(H2,32,34).
What are the key properties of 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).