N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide

C18H22N2O — CID 66469161

IUPACN-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCC3CCCCC3N2)c1
InChIInChI=1S/C18H22N2O/c1-2-13-6-5-8-15(12-13)19-18(21)17-11-10-14-7-3-4-9-16(14)20-17/h1,5-6,8,12,14,16-17,20H,3-4,7,9-11H2,(H,19,21)
InChIKeyHYHBDRCALIWHJP-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.92
Rot. Bonds2

About N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide

N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide (PubChem CID 66469161) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
PubChem CID66469161
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCC3CCCCC3N2)c1
InChIInChI=1S/C18H22N2O/c1-2-13-6-5-8-15(12-13)19-18(21)17-11-10-14-7-3-4-9-16(14)20-17/h1,5-6,8,12,14,16-17,20H,3-4,7,9-11H2,(H,19,21)
InChIKeyHYHBDRCALIWHJP-UHFFFAOYSA-N
XLogP2.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470767
N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559
N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60864784
N-(4-bromophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471768
N-(2,6-dimethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470360
N-(2,3-dichlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470161
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-(3-chloro-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470974
N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583716
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
CID 79527469
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide (CID 66469161) is N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide is C#Cc1cccc(NC(=O)C2CCC3CCCCC3N2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
The InChIKey is HYHBDRCALIWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-2-13-6-5-8-15(12-13)19-18(21)17-11-10-14-7-3-4-9-16(14)20-17/h1,5-6,8,12,14,16-17,20H,3-4,7,9-11H2,(H,19,21).
What are the key properties of N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide?
N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide is sourced from PubChem (CID 66469161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).