trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C25H34N4O4 — CID 71458923

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC
InChIInChI=1S/C25H34N4O4/c1-17-15-28(18-8-9-21(32-2)22(14-18)33-3)12-13-29(17)24(31)20-7-5-4-6-19(20)23(30)27-25(16-26)10-11-25/h8-9,14,17,19-20H,4-7,10-13,15H2,1-3H3,(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyZUHYPWOELKBVCM-MISYRCLQSA-N
MW454.57 g/mol
LogP2.72
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71458923) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71458923
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC
InChIInChI=1S/C25H34N4O4/c1-17-15-28(18-8-9-21(32-2)22(14-18)33-3)12-13-29(17)24(31)20-7-5-4-6-19(20)23(30)27-25(16-26)10-11-25/h8-9,14,17,19-20H,4-7,10-13,15H2,1-3H3,(H,27,30)/t17-,19-,20-/m1/s1
InChIKeyZUHYPWOELKBVCM-MISYRCLQSA-N
XLogP2.72
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25129043
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-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71458921
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787569
trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71460731
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 3243870
N-(3,4-dimethoxyphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5309576
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-[(4-methylcyclohexyl)carbonyl]leucinamide
CID 9549984
4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
CID 14183202
2-cyclohexyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25162614
3-cyclohexyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 25163659
trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
CID 71451734

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71458923) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is ZUHYPWOELKBVCM-MISYRCLQSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-17-15-28(18-8-9-21(32-2)22(14-18)33-3)12-13-29(17)24(31)20-7-5-4-6-19(20)23(30)27-25(16-26)10-11-25/h8-9,14,17,19-20H,4-7,10-13,15H2,1-3H3,(H,27,30)/t17-,19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71458923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).