[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea

C23H35N3O — CID 126490351

IUPAC[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea
SMILESCc1ccccc1C12CCN(CC3CC3)C(C)C1CCC(CNC(N)=O)C2
InChIInChI=1S/C23H35N3O/c1-16-5-3-4-6-20(16)23-11-12-26(15-18-7-8-18)17(2)21(23)10-9-19(13-23)14-25-22(24)27/h3-6,17-19,21H,7-15H2,1-2H3,(H3,24,25,27)
InChIKeyAHKDNYQFLSYYLM-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.82
Rot. Bonds5

About [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea

[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea (PubChem CID 126490351) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea
PubChem CID126490351
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea
SMILESCc1ccccc1C12CCN(CC3CC3)C(C)C1CCC(CNC(N)=O)C2
InChIInChI=1S/C23H35N3O/c1-16-5-3-4-6-20(16)23-11-12-26(15-18-7-8-18)17(2)21(23)10-9-19(13-23)14-25-22(24)27/h3-6,17-19,21H,7-15H2,1-2H3,(H3,24,25,27)
InChIKeyAHKDNYQFLSYYLM-UHFFFAOYSA-N
XLogP3.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R,4aR,8aR)-2-(cyclopropylmethyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]-4-methylbenzamide
CID 146226382
[(1R,4aS,6R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]methylurea
CID 126490783
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123526515
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
N-[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(2-ethylphenyl)-2,4-dimethylpiperidin-3-yl]-N-methylthiophene-3-carboxamide
CID 134592344
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
N-(cyclopropylmethyl)-2-[1'-(cyclopropylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131645925
[(6R)-7-(cyclopropylmethyl)-2-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-1,2,5,5a,6,8,9,10-octahydropyrido[3,4-g]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 126489976
[(2S)-1-[(1'S,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carbonyl]piperidin-2-yl]methylurea
CID 100615038

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea?
The IUPAC name of [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea (CID 126490351) is [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea.
What is the SMILES notation for [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea?
The canonical SMILES for [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea is Cc1ccccc1C12CCN(CC3CC3)C(C)C1CCC(CNC(N)=O)C2.
What is the InChIKey of [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea?
The InChIKey is AHKDNYQFLSYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-16-5-3-4-6-20(16)23-11-12-26(15-18-7-8-18)17(2)21(23)10-9-19(13-23)14-25-22(24)27/h3-6,17-19,21H,7-15H2,1-2H3,(H3,24,25,27).
What are the key properties of [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea?
[2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea has a molecular weight of 369.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-1-methyl-4a-(2-methylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]methylurea is sourced from PubChem (CID 126490351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).