(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H20N4O4 — CID 51971860

IUPAC(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccccc3[nH]2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O4/c1-29-22(14-10-11-19-20(12-14)33-13-32-19)21(15-6-2-3-7-16(15)24(29)31)23(30)28-25-26-17-8-4-5-9-18(17)27-25/h2-12,21-22H,13H2,1H3,(H2,26,27,28,30)/t21-,22-/m1/s1
InChIKeyWDTMLQIKEMROTI-FGZHOGPDSA-N
MW440.46 g/mol
LogP3.84
Rot. Bonds3

About (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51971860) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51971860
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccccc3[nH]2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O4/c1-29-22(14-10-11-19-20(12-14)33-13-32-19)21(15-6-2-3-7-16(15)24(29)31)23(30)28-25-26-17-8-4-5-9-18(17)27-25/h2-12,21-22H,13H2,1H3,(H2,26,27,28,30)/t21-,22-/m1/s1
InChIKeyWDTMLQIKEMROTI-FGZHOGPDSA-N
XLogP3.84
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51973955
ethyl 2-[2-[[(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973387
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51972035
ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 91823558
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
N-(1H-indol-6-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45495768
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
N-(1H-benzimidazol-2-yl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 42652359

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 51971860) is (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccccc3[nH]2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WDTMLQIKEMROTI-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-29-22(14-10-11-19-20(12-14)33-13-32-19)21(15-6-2-3-7-16(15)24(29)31)23(30)28-25-26-17-8-4-5-9-18(17)27-25/h2-12,21-22H,13H2,1H3,(H2,26,27,28,30)/t21-,22-/m1/s1.
What are the key properties of (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1H-benzimidazol-2-yl)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51971860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).