(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H24N4O5 — CID 40794446

IUPAC(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O5/c27-25(32)21-11-16-5-1-2-6-17(16)13-30(21)14-24(31)29-20-8-4-3-7-19(20)26(33)28-18-9-10-22-23(12-18)35-15-34-22/h1-10,12,21H,11,13-15H2,(H2,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyOGGQSMDQTJSTJP-NRFANRHFSA-N
MW472.50 g/mol
LogP2.52
Rot. Bonds6

About (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40794446) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40794446
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O5/c27-25(32)21-11-16-5-1-2-6-17(16)13-30(21)14-24(31)29-20-8-4-3-7-19(20)26(33)28-18-9-10-22-23(12-18)35-15-34-22/h1-10,12,21H,11,13-15H2,(H2,27,32)(H,28,33)(H,29,31)/t21-/m0/s1
InChIKeyOGGQSMDQTJSTJP-NRFANRHFSA-N
XLogP2.52
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]piperidine-2-carboxamide
CID 40813358
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]amino]benzamide
CID 167889900
(2R)-1-N-(1,3-benzodioxol-5-yl)-2,3-dihydroindole-1,2-dicarboxamide
CID 41429186
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
N-(1,3-benzodioxol-5-yl)-2-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]acetyl]amino]benzamide
CID 36677817
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
N-(1,3-benzodioxol-5-yl)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]benzamide
CID 4833101

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40794446) is (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OGGQSMDQTJSTJP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N4O5/c27-25(32)21-11-16-5-1-2-6-17(16)13-30(21)14-24(31)29-20-8-4-3-7-19(20)26(33)28-18-9-10-22-23(12-18)35-15-34-22/h1-10,12,21H,11,13-15H2,(H2,27,32)(H,28,33)(H,29,31)/t21-/m0/s1.
What are the key properties of (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40794446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).