(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide

C27H29N3O4 — CID 28623021

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2
InChIInChI=1S/C27H29N3O4/c1-3-22(26(31)28-19-12-13-23-24(16-19)34-15-14-33-23)30-27(32)21-7-5-4-6-20(21)25(29-30)18-10-8-17(2)9-11-18/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyRVKLZQDPILMGBY-QFIPXVFZSA-N
MW459.55 g/mol
LogP4.46
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide (PubChem CID 28623021) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
PubChem CID28623021
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2
InChIInChI=1S/C27H29N3O4/c1-3-22(26(31)28-19-12-13-23-24(16-19)34-15-14-33-23)30-27(32)21-7-5-4-6-20(21)25(29-30)18-10-8-17(2)9-11-18/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyRVKLZQDPILMGBY-QFIPXVFZSA-N
XLogP4.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
CID 28622867
methyl 4-[2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)butanoylamino]benzoate
CID 25249803
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 28622913
N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]propanamide
CID 46263020
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
CID 118986724
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53010752
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanamide
CID 4621616
(2R)-2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide
CID 7311214
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide (CID 28623021) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide?
The InChIKey is RVKLZQDPILMGBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-22(26(31)28-19-12-13-23-24(16-19)34-15-14-33-23)30-27(32)21-7-5-4-6-20(21)25(29-30)18-10-8-17(2)9-11-18/h8-13,16,22H,3-7,14-15H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide has a molecular weight of 459.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide is sourced from PubChem (CID 28623021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).