N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C21H28N2O2 — CID 53167592

IUPACN-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCCC1)C1c2ccccc2CCN1C(=O)C1CC1
InChIInChI=1S/C21H28N2O2/c24-20(22-14-15-6-2-1-3-7-15)19-18-9-5-4-8-16(18)12-13-23(19)21(25)17-10-11-17/h4-5,8-9,15,17,19H,1-3,6-7,10-14H2,(H,22,24)
InChIKeyXFZOVNIMFBQSMF-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.22
Rot. Bonds4

About N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 53167592) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID53167592
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(NCC1CCCCC1)C1c2ccccc2CCN1C(=O)C1CC1
InChIInChI=1S/C21H28N2O2/c24-20(22-14-15-6-2-1-3-7-15)19-18-9-5-4-8-16(18)12-13-23(19)21(25)17-10-11-17/h4-5,8-9,15,17,19H,1-3,6-7,10-14H2,(H,22,24)
InChIKeyXFZOVNIMFBQSMF-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838143
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95302040
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
N-(cyclohexylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147751
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
N-(cyclohexylmethyl)-2,3-dihydroindole-1-carboxamide
CID 67190094
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
cyclohexyl-(1-hydroxy-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)methanone
CID 142769016
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 53167592) is N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(NCC1CCCCC1)C1c2ccccc2CCN1C(=O)C1CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is XFZOVNIMFBQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(22-14-15-6-2-1-3-7-15)19-18-9-5-4-8-16(18)12-13-23(19)21(25)17-10-11-17/h4-5,8-9,15,17,19H,1-3,6-7,10-14H2,(H,22,24).
What are the key properties of N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 53167592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).