6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide

C26H30N2O2 — CID 44760533

IUPAC6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CC=CCC2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H30N2O2/c1-18(2)19-11-13-22(14-12-19)27-25(29)23-9-5-6-10-24(23)26(30)28-16-15-20-7-3-4-8-21(20)17-28/h3-8,11-14,18,23-24H,9-10,15-17H2,1-2H3,(H,27,29)
InChIKeyQUUJYVOTBZPOMJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.92
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 44760533) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide
PubChem CID44760533
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C2CC=CCC2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H30N2O2/c1-18(2)19-11-13-22(14-12-19)27-25(29)23-9-5-6-10-24(23)26(30)28-16-15-20-7-3-4-8-21(20)17-28/h3-8,11-14,18,23-24H,9-10,15-17H2,1-2H3,(H,27,29)
InChIKeyQUUJYVOTBZPOMJ-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109098513
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109149043
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109137549
N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137523
N-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137565
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
1-N-(2-chlorophenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142354
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 46565869

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide (CID 44760533) is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide is CC(C)c1ccc(NC(=O)C2CC=CCC2C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is QUUJYVOTBZPOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-18(2)19-11-13-22(14-12-19)27-25(29)23-9-5-6-10-24(23)26(30)28-16-15-20-7-3-4-8-21(20)17-28/h3-8,11-14,18,23-24H,9-10,15-17H2,1-2H3,(H,27,29).
What are the key properties of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide?
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 44760533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).