1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C26H31N3O2 — CID 15342486

IUPAC1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCC3CCCCC3)n(C)c(=O)c2cc1C
InChIInChI=1S/C26H31N3O2/c1-17-14-21-22(15-18(17)2)25(30)29(3)24(23(21)20-12-8-5-9-13-20)28-26(31)27-16-19-10-6-4-7-11-19/h5,8-9,12-15,19H,4,6-7,10-11,16H2,1-3H3,(H2,27,28,31)
InChIKeyNLEIJYHPRBWSCP-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.52
Rot. Bonds4

About 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 15342486) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID15342486
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCC3CCCCC3)n(C)c(=O)c2cc1C
InChIInChI=1S/C26H31N3O2/c1-17-14-21-22(15-18(17)2)25(30)29(3)24(23(21)20-12-8-5-9-13-20)28-26(31)27-16-19-10-6-4-7-11-19/h5,8-9,12-15,19H,4,6-7,10-11,16H2,1-3H3,(H2,27,28,31)
InChIKeyNLEIJYHPRBWSCP-UHFFFAOYSA-N
XLogP5.52
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one
CID 67690641
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
CID 108902801
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
1-(cyclohexylmethyl)-3-(5-methyl-2-pyridinyl)urea
CID 108903057
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
(2R)-2-(cyclohexylmethylcarbamoylamino)-2-phenylacetic acid
CID 61197265
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 15342486) is 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)NCC3CCCCC3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is NLEIJYHPRBWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-17-14-21-22(15-18(17)2)25(30)29(3)24(23(21)20-12-8-5-9-13-20)28-26(31)27-16-19-10-6-4-7-11-19/h5,8-9,12-15,19H,4,6-7,10-11,16H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 417.55 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 15342486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).