1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride

C31H41Cl3N4O3 — CID 70101282

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C31H39ClN4O3.2ClH/c32-27-13-11-26(12-14-27)31(39)16-21-36(22-17-31)20-6-15-30(25-8-2-1-3-9-25,28-10-4-5-18-33-28)24-35-29(38)34-19-7-23-37;;/h1-5,8-14,18,37,39H,6-7,15-17,19-24H2,(H2,34,35,38);2*1H
InChIKeyOIKPQKGVVKFGDR-UHFFFAOYSA-N
MW624.05 g/mol
LogP5.31
Rot. Bonds12

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride (PubChem CID 70101282) has the molecular formula C31H41Cl3N4O3 and a molecular weight of 624.05 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride
PubChem CID70101282
Molecular FormulaC31H41Cl3N4O3
Molecular Weight624.05 g/mol
Exact Mass622.22
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C31H39ClN4O3.2ClH/c32-27-13-11-26(12-14-27)31(39)16-21-36(22-17-31)20-6-15-30(25-8-2-1-3-9-25,28-10-4-5-18-33-28)24-35-29(38)34-19-7-23-37;;/h1-5,8-14,18,37,39H,6-7,15-17,19-24H2,(H2,34,35,38);2*1H
InChIKeyOIKPQKGVVKFGDR-UHFFFAOYSA-N
XLogP5.31
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride (CID 70101282) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride is Cl.Cl.O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride?
The InChIKey is OIKPQKGVVKFGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O3.2ClH/c32-27-13-11-26(12-14-27)31(39)16-21-36(22-17-31)20-6-15-30(25-8-2-1-3-9-25,28-10-4-5-18-33-28)24-35-29(38)34-19-7-23-37;;/h1-5,8-14,18,37,39H,6-7,15-17,19-24H2,(H2,34,35,38);2*1H.
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride has a molecular weight of 624.05 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea;dihydrochloride is sourced from PubChem (CID 70101282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).