N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide

C25H32N4O2 — CID 76559946

IUPACN-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2C(=O)N2Cc3ccccc3C3(CCNCC3)C2)CC1
InChIInChI=1S/C25H32N4O2/c26-16-25(9-10-25)28-22(30)19-6-2-3-7-20(19)23(31)29-15-18-5-1-4-8-21(18)24(17-29)11-13-27-14-12-24/h1,4-5,8,19-20,27H,2-3,6-7,9-15,17H2,(H,28,30)
InChIKeyIBDSXHJUHUEWTN-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.63
Rot. Bonds3

About N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 76559946) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID76559946
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2C(=O)N2Cc3ccccc3C3(CCNCC3)C2)CC1
InChIInChI=1S/C25H32N4O2/c26-16-25(9-10-25)28-22(30)19-6-2-3-7-20(19)23(31)29-15-18-5-1-4-8-21(18)24(17-29)11-13-27-14-12-24/h1,4-5,8,19-20,27H,2-3,6-7,9-15,17H2,(H,28,30)
InChIKeyIBDSXHJUHUEWTN-UHFFFAOYSA-N
XLogP2.63
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
CID 25166011
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
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-[4-(3-methyl-2-pyridinyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70281046
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-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142043
4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(piperazine-1-carbonyl)cyclopentane-1-carboxamide
CID 75299507
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
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-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide (CID 76559946) is N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2C(=O)N2Cc3ccccc3C3(CCNCC3)C2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is IBDSXHJUHUEWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c26-16-25(9-10-25)28-22(30)19-6-2-3-7-20(19)23(31)29-15-18-5-1-4-8-21(18)24(17-29)11-13-27-14-12-24/h1,4-5,8,19-20,27H,2-3,6-7,9-15,17H2,(H,28,30).
What are the key properties of N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide?
N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-(spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).