(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

C20H19N3O3 — CID 25324880

IUPAC(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESCCCn1c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-2-11-23-16-10-6-5-9-15(16)21-20(23)22-18(24)17-12-13-7-3-4-8-14(13)19(25)26-17/h3-10,17H,2,11-12H2,1H3,(H,21,22,24)/t17-/m0/s1
InChIKeyYUUVNEYBWGWIOP-KRWDZBQOSA-N
MW349.39 g/mol
LogP3.17
Rot. Bonds4

About (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 25324880) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID25324880
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESCCCn1c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-2-11-23-16-10-6-5-9-15(16)21-20(23)22-18(24)17-12-13-7-3-4-8-14(13)19(25)26-17/h3-10,17H,2,11-12H2,1H3,(H,21,22,24)/t17-/m0/s1
InChIKeyYUUVNEYBWGWIOP-KRWDZBQOSA-N
XLogP3.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-propylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119265093
4-acetyl-N-(1-propylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42894812
(3S)-1-cyclopropyl-5-oxo-N-(1-propylbenzimidazol-2-yl)pyrrolidine-3-carboxamide
CID 36809640
2-[(1-propylbenzimidazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119179377
(3R)-1-cyclopentyl-5-oxo-N-(1-propylbenzimidazol-2-yl)pyrrolidine-3-carboxamide
CID 25346487
N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119265083
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
1-ethylsulfonyl-N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 34052499
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
1-methyl-6-oxo-N-(1-propylbenzimidazol-2-yl)pyridazine-3-carboxamide
CID 4879642
5-phenyl-N-(1-propylbenzimidazol-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 60525157

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (CID 25324880) is (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is CCCn1c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)nc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YUUVNEYBWGWIOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-11-23-16-10-6-5-9-15(16)21-20(23)22-18(24)17-12-13-7-3-4-8-14(13)19(25)26-17/h3-10,17H,2,11-12H2,1H3,(H,21,22,24)/t17-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 25324880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).