2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide

C27H31N5O5S — CID 138464000

IUPAC2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H31N5O5S/c1-3-8-31(9-11-33)26(34)21-14-20-5-4-19(15-24(20)30-25(28)16-21)18-6-7-23-22(13-18)17-29-32(27(23)35)10-12-38(2,36)37/h4-7,13-15,17,33H,3,8-12,16H2,1-2H3,(H2,28,30)
InChIKeyUSLSKOCIVBPRDX-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.11
Rot. Bonds9

About 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464000) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464000
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C27H31N5O5S/c1-3-8-31(9-11-33)26(34)21-14-20-5-4-19(15-24(20)30-25(28)16-21)18-6-7-23-22(13-18)17-29-32(27(23)35)10-12-38(2,36)37/h4-7,13-15,17,33H,3,8-12,16H2,1-2H3,(H2,28,30)
InChIKeyUSLSKOCIVBPRDX-UHFFFAOYSA-N
XLogP2.11
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 138464000) is 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is USLSKOCIVBPRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-3-8-31(9-11-33)26(34)21-14-20-5-4-19(15-24(20)30-25(28)16-21)18-6-7-23-22(13-18)17-29-32(27(23)35)10-12-38(2,36)37/h4-7,13-15,17,33H,3,8-12,16H2,1-2H3,(H2,28,30).
What are the key properties of 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).