1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea

C20H26ClN3O — CID 1459927

IUPAC1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea
SMILESCc1cc2cc(CN(C(=O)N(C)C)C3CCCC3)c(Cl)nc2cc1C
InChIInChI=1S/C20H26ClN3O/c1-13-9-15-11-16(19(21)22-18(15)10-14(13)2)12-24(20(25)23(3)4)17-7-5-6-8-17/h9-11,17H,5-8,12H2,1-4H3
InChIKeyMRRQTPQMVLIEEW-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.93
Rot. Bonds3

About 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea

1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea (PubChem CID 1459927) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea.

Molecular Properties

Compound Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea
PubChem CID1459927
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea
SMILESCc1cc2cc(CN(C(=O)N(C)C)C3CCCC3)c(Cl)nc2cc1C
InChIInChI=1S/C20H26ClN3O/c1-13-9-15-11-16(19(21)22-18(15)10-14(13)2)12-24(20(25)23(3)4)17-7-5-6-8-17/h9-11,17H,5-8,12H2,1-4H3
InChIKeyMRRQTPQMVLIEEW-UHFFFAOYSA-N
XLogP4.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea?
The IUPAC name of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea (CID 1459927) is 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea.
What is the SMILES notation for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea?
The canonical SMILES for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea is Cc1cc2cc(CN(C(=O)N(C)C)C3CCCC3)c(Cl)nc2cc1C.
What is the InChIKey of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea?
The InChIKey is MRRQTPQMVLIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-13-9-15-11-16(19(21)22-18(15)10-14(13)2)12-24(20(25)23(3)4)17-7-5-6-8-17/h9-11,17H,5-8,12H2,1-4H3.
What are the key properties of 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea?
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea has a molecular weight of 359.90 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-1-cyclopentyl-3,3-dimethylurea is sourced from PubChem (CID 1459927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).