1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea

C28H33ClN4O — CID 23587517

IUPAC1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea
SMILESCc1ccc2cc(NC(=O)N[C@@H]3CCC[C@H]3N3CCC(Cc4ccc(Cl)cc4)CC3)ccc2n1
InChIInChI=1S/C28H33ClN4O/c1-19-5-8-22-18-24(11-12-25(22)30-19)31-28(34)32-26-3-2-4-27(26)33-15-13-21(14-16-33)17-20-6-9-23(29)10-7-20/h5-12,18,21,26-27H,2-4,13-17H2,1H3,(H2,31,32,34)/t26-,27-/m1/s1
InChIKeyHCEWVEQXZIHWMY-KAYWLYCHSA-N
MW477.05 g/mol
LogP6.19
Rot. Bonds5

About 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea

1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea (PubChem CID 23587517) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea
PubChem CID23587517
Molecular FormulaC28H33ClN4O
Molecular Weight477.05 g/mol
Exact Mass476.23
IUPAC Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea
SMILESCc1ccc2cc(NC(=O)N[C@@H]3CCC[C@H]3N3CCC(Cc4ccc(Cl)cc4)CC3)ccc2n1
InChIInChI=1S/C28H33ClN4O/c1-19-5-8-22-18-24(11-12-25(22)30-19)31-28(34)32-26-3-2-4-27(26)33-15-13-21(14-16-33)17-20-6-9-23(29)10-7-20/h5-12,18,21,26-27H,2-4,13-17H2,1H3,(H2,31,32,34)/t26-,27-/m1/s1
InChIKeyHCEWVEQXZIHWMY-KAYWLYCHSA-N
XLogP6.19
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea?
The IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea (CID 23587517) is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea?
The canonical SMILES for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea is Cc1ccc2cc(NC(=O)N[C@@H]3CCC[C@H]3N3CCC(Cc4ccc(Cl)cc4)CC3)ccc2n1.
What is the InChIKey of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea?
The InChIKey is HCEWVEQXZIHWMY-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H33ClN4O/c1-19-5-8-22-18-24(11-12-25(22)30-19)31-28(34)32-26-3-2-4-27(26)33-15-13-21(14-16-33)17-20-6-9-23(29)10-7-20/h5-12,18,21,26-27H,2-4,13-17H2,1H3,(H2,31,32,34)/t26-,27-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea?
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea has a molecular weight of 477.05 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea is sourced from PubChem (CID 23587517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).