1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C27H26ClN3O2 — CID 10072926

IUPAC1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3Cl)n(C)c(=O)c2cc1C
InChIInChI=1S/C27H26ClN3O2/c1-17-14-21-22(15-18(17)2)26(32)31(4)25(24(21)19-10-6-5-7-11-19)29-27(33)30(3)16-20-12-8-9-13-23(20)28/h5-15H,16H2,1-4H3,(H,29,33)
InChIKeyFVYJZIDKUKSJMY-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.14
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10072926) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10072926
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3Cl)n(C)c(=O)c2cc1C
InChIInChI=1S/C27H26ClN3O2/c1-17-14-21-22(15-18(17)2)26(32)31(4)25(24(21)19-10-6-5-7-11-19)29-27(33)30(3)16-20-12-8-9-13-23(20)28/h5-15H,16H2,1-4H3,(H,29,33)
InChIKeyFVYJZIDKUKSJMY-UHFFFAOYSA-N
XLogP6.14
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
CID 9912796
1-Benzyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 9978999
1-Benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10026200
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-chloro-benzyl)-methyl-amide
CID 10094248
1-Benzyl-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10342371
1-(3,5-Bis-trifluoromethyl-benzyl)-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10370593
1-(3,5-Dimethyl-benzyl)-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10456592
1-[(4-Chlorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 16023490
N-[(2-chlorophenyl)methyl]-4-phenylbenzamide
CID 2430746
N-[(2-chlorophenyl)methyl]-2-(2-phenylethyl)benzamide
CID 2574426
1-(2-Chloro-benzyl)-3-[4-(4-fluoro-phenyl)-2-methyl-1-oxo-1,2-dihydro-isoquinolin-3-yl]-1-methyl-urea
CID 10253192
1-Benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10363425

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10072926) is 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3Cl)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is FVYJZIDKUKSJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-17-14-21-22(15-18(17)2)26(32)31(4)25(24(21)19-10-6-5-7-11-19)29-27(33)30(3)16-20-12-8-9-13-23(20)28/h5-15H,16H2,1-4H3,(H,29,33).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 459.98 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10072926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).