(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide

C24H23N3O3 — CID 25393800

IUPAC(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)Cc2ccccc21
InChIInChI=1S/C24H23N3O3/c28-23(22-14-16-6-2-3-7-17(16)24(29)30-22)26-20-8-9-21(27-12-4-1-5-13-27)18-10-11-25-15-19(18)20/h2-3,6-11,15,22H,1,4-5,12-14H2,(H,26,28)/t22-/m0/s1
InChIKeyLZOZIAVZPKSUGW-QFIPXVFZSA-N
MW401.47 g/mol
LogP3.95
Rot. Bonds3

About (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 25393800) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID25393800
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)Cc2ccccc21
InChIInChI=1S/C24H23N3O3/c28-23(22-14-16-6-2-3-7-17(16)24(29)30-22)26-20-8-9-21(27-12-4-1-5-13-27)18-10-11-25-15-19(18)20/h2-3,6-11,15,22H,1,4-5,12-14H2,(H,26,28)/t22-/m0/s1
InChIKeyLZOZIAVZPKSUGW-QFIPXVFZSA-N
XLogP3.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide with MolForge

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Related Compounds

(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024471
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 95154350
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 95154351
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(3S)-1-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 94413793
(3R)-N-(1H-indol-4-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94797600
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide (CID 25393800) is (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LZOZIAVZPKSUGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3O3/c28-23(22-14-16-6-2-3-7-17(16)24(29)30-22)26-20-8-9-21(27-12-4-1-5-13-27)18-10-11-25-15-19(18)20/h2-3,6-11,15,22H,1,4-5,12-14H2,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 25393800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).