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

C29H33ClN6O3 — CID 138463988

IUPAC2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33ClN6O3/c1-5-9-35(10-6-2)28(38)20-12-23-24(30)13-19(14-25(23)33-26(31)15-20)18-7-8-22-21(11-18)16-32-36(29(22)39)17-27(37)34(3)4/h7-8,11-14,16H,5-6,9-10,15,17H2,1-4H3,(H2,31,33)
InChIKeyPYMSXIXNTUDZQG-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.23
Rot. Bonds8

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

2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463988) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463988
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Name2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33ClN6O3/c1-5-9-35(10-6-2)28(38)20-12-23-24(30)13-19(14-25(23)33-26(31)15-20)18-7-8-22-21(11-18)16-32-36(29(22)39)17-27(37)34(3)4/h7-8,11-14,16H,5-6,9-10,15,17H2,1-4H3,(H2,31,33)
InChIKeyPYMSXIXNTUDZQG-UHFFFAOYSA-N
XLogP4.23
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463988) is 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is PYMSXIXNTUDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-5-9-35(10-6-2)28(38)20-12-23-24(30)13-19(14-25(23)33-26(31)15-20)18-7-8-22-21(11-18)16-32-36(29(22)39)17-27(37)34(3)4/h7-8,11-14,16H,5-6,9-10,15,17H2,1-4H3,(H2,31,33).
What are the key properties of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).