(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H22N4O3 — CID 41193374

IUPAC(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O3/c27-24(31)22-14-18-10-4-5-11-19(18)16-29(22)26(33)23-20-12-6-7-13-21(20)25(32)30(28-23)15-17-8-2-1-3-9-17/h1-13,22H,14-16H2,(H2,27,31)/t22-/m0/s1
InChIKeyPBGIHNFZWVKMJL-QFIPXVFZSA-N
MW438.49 g/mol
LogP2.50
Rot. Bonds4

About (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41193374) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41193374
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O3/c27-24(31)22-14-18-10-4-5-11-19(18)16-29(22)26(33)23-20-12-6-7-13-21(20)25(32)30(28-23)15-17-8-2-1-3-9-17/h1-13,22H,14-16H2,(H2,27,31)/t22-/m0/s1
InChIKeyPBGIHNFZWVKMJL-QFIPXVFZSA-N
XLogP2.50
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41193374) is (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PBGIHNFZWVKMJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-24(31)22-14-18-10-4-5-11-19(18)16-29(22)26(33)23-20-12-6-7-13-21(20)25(32)30(28-23)15-17-8-2-1-3-9-17/h1-13,22H,14-16H2,(H2,27,31)/t22-/m0/s1.
What are the key properties of (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-benzyl-4-oxophthalazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41193374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).