N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

C25H27N3O2 — CID 15991965

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)c2ccccc12
InChIInChI=1S/C25H27N3O2/c1-30-23-14-8-7-13-22(23)28-24-20-12-6-5-11-19(20)21(17-27-24)25(29)26-16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyNYMQVCIOSMETNQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.61
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 15991965) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID15991965
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)c2ccccc12
InChIInChI=1S/C25H27N3O2/c1-30-23-14-8-7-13-22(23)28-24-20-12-6-5-11-19(20)21(17-27-24)25(29)26-16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyNYMQVCIOSMETNQ-UHFFFAOYSA-N
XLogP5.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 6621179
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109113677
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-ethoxyanilino)pyridine-3-carboxamide
CID 109152831
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 22422389
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109251112
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109183785
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109152741
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109183687
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
5-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109183740

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (CID 15991965) is N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is COc1ccccc1Nc1ncc(C(=O)NCCC2=CCCCC2)c2ccccc12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is NYMQVCIOSMETNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-23-14-8-7-13-22(23)28-24-20-12-6-5-11-19(20)21(17-27-24)25(29)26-16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 15991965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).