2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide

C21H24N4O3 — CID 25166011

IUPAC2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2Cc3ccccc3C2C(N)=O)CC1
InChIInChI=1S/C21H24N4O3/c22-12-21(9-10-21)24-19(27)15-7-3-4-8-16(15)20(28)25-11-13-5-1-2-6-14(13)17(25)18(23)26/h1-2,5-6,15-17H,3-4,7-11H2,(H2,23,26)(H,24,27)/t15-,16-,17?/m1/s1
InChIKeyBSOWPHJUUGPKEB-YNPPLXCJSA-N
MW380.45 g/mol
LogP1.53
Rot. Bonds4

About 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide

2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 25166011) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID25166011
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2Cc3ccccc3C2C(N)=O)CC1
InChIInChI=1S/C21H24N4O3/c22-12-21(9-10-21)24-19(27)15-7-3-4-8-16(15)20(28)25-11-13-5-1-2-6-14(13)17(25)18(23)26/h1-2,5-6,15-17H,3-4,7-11H2,(H2,23,26)(H,24,27)/t15-,16-,17?/m1/s1
InChIKeyBSOWPHJUUGPKEB-YNPPLXCJSA-N
XLogP1.53
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 25165627
N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
CID 76559946
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(3-pyridin-2-ylpyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 25133839
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70693117
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281046
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274227
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308
N-(1-cyanocyclooctyl)cyclohexanecarboxamide
CID 54904581

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide (CID 25166011) is 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2Cc3ccccc3C2C(N)=O)CC1.
What is the InChIKey of 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is BSOWPHJUUGPKEB-YNPPLXCJSA-N. The full InChI is InChI=1S/C21H24N4O3/c22-12-21(9-10-21)24-19(27)15-7-3-4-8-16(15)20(28)25-11-13-5-1-2-6-14(13)17(25)18(23)26/h1-2,5-6,15-17H,3-4,7-11H2,(H2,23,26)(H,24,27)/t15-,16-,17?/m1/s1.
What are the key properties of 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 25166011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).