trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide

C22H24N4O2 — CID 25165624

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc2c(c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2
InChIInChI=1S/C22H24N4O2/c23-12-15-5-6-16-7-10-26(13-17(16)11-15)21(28)19-4-2-1-3-18(19)20(27)25-22(14-24)8-9-22/h5-6,11,18-19H,1-4,7-10,13H2,(H,25,27)/t18-,19-/m1/s1
InChIKeyBVUHECNYJDFNEU-RTBURBONSA-N
MW376.46 g/mol
LogP2.42
Rot. Bonds3

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25165624) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID25165624
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc2c(c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2
InChIInChI=1S/C22H24N4O2/c23-12-15-5-6-16-7-10-26(13-17(16)11-15)21(28)19-4-2-1-3-18(19)20(27)25-22(14-24)8-9-22/h5-6,11,18-19H,1-4,7-10,13H2,(H,25,27)/t18-,19-/m1/s1
InChIKeyBVUHECNYJDFNEU-RTBURBONSA-N
XLogP2.42
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142043
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
CID 25166011
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 25165627
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
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-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281046
N-(1-cyanocyclopropyl)-2-(6-propoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 68573118
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70693117
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide (CID 25165624) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide is N#Cc1ccc2c(c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is BVUHECNYJDFNEU-RTBURBONSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-12-15-5-6-16-7-10-26(13-17(16)11-15)21(28)19-4-2-1-3-18(19)20(27)25-22(14-24)8-9-22/h5-6,11,18-19H,1-4,7-10,13H2,(H,25,27)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25165624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).