1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone

C31H38ClN3O5 — CID 11671367

IUPAC1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone
SMILESCC(C)(Cc1cccc(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C31H38ClN3O5/c1-30(2,33-19-28(38)25-10-11-27(37)26(20-36)34-25)18-22-5-3-4-21(16-22)17-29(39)35-14-12-31(40,13-15-35)23-6-8-24(32)9-7-23/h3-11,16,28,33,36-38,40H,12-15,17-20H2,1-2H3
InChIKeyGFYZWBAPKJDCHQ-UHFFFAOYSA-N
MW568.11 g/mol
LogP3.63
Rot. Bonds10

About 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone

1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone (PubChem CID 11671367) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone
PubChem CID11671367
Molecular FormulaC31H38ClN3O5
Molecular Weight568.11 g/mol
Exact Mass567.25
IUPAC Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone
SMILESCC(C)(Cc1cccc(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C31H38ClN3O5/c1-30(2,33-19-28(38)25-10-11-27(37)26(20-36)34-25)18-22-5-3-4-21(16-22)17-29(39)35-14-12-31(40,13-15-35)23-6-8-24(32)9-7-23/h3-11,16,28,33,36-38,40H,12-15,17-20H2,1-2H3
InChIKeyGFYZWBAPKJDCHQ-UHFFFAOYSA-N
XLogP3.63
TPSA126.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.11
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone (CID 11671367) is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone is CC(C)(Cc1cccc(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)NCC(O)c1ccc(O)c(CO)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone?
The InChIKey is GFYZWBAPKJDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-30(2,33-19-28(38)25-10-11-27(37)26(20-36)34-25)18-22-5-3-4-21(16-22)17-29(39)35-14-12-31(40,13-15-35)23-6-8-24(32)9-7-23/h3-11,16,28,33,36-38,40H,12-15,17-20H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone?
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone has a molecular weight of 568.11 g/mol, XLogP of 3.63, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]ethanone is sourced from PubChem (CID 11671367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).