[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C23H28ClNO4 — CID 26336876

IUPAC[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc(Cl)c1O
InChIInChI=1S/C23H28ClNO4/c1-15(2)29-19-8-4-6-17(12-19)22(26)18-7-5-9-25(14-18)13-16-10-20(24)23(27)21(11-16)28-3/h4,6,8,10-12,15,18,27H,5,7,9,13-14H2,1-3H3/t18-/m1/s1
InChIKeyOVBISOLVANUAGL-GOSISDBHSA-N
MW417.93 g/mol
LogP4.94
Rot. Bonds7

About [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 26336876) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID26336876
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc(Cl)c1O
InChIInChI=1S/C23H28ClNO4/c1-15(2)29-19-8-4-6-17(12-19)22(26)18-7-5-9-25(14-18)13-16-10-20(24)23(27)21(11-16)28-3/h4,6,8,10-12,15,18,27H,5,7,9,13-14H2,1-3H3/t18-/m1/s1
InChIKeyOVBISOLVANUAGL-GOSISDBHSA-N
XLogP4.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone with MolForge

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Related Compounds

[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-chlorophenyl)methanone
CID 26328496
[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45244750
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45220380
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268
methyl 4-[[3-(3-methoxybenzoyl)piperidin-1-yl]methyl]benzoate
CID 45242351
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45195158
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 26336876) is [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is COc1cc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc(Cl)c1O.
What is the InChIKey of [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is OVBISOLVANUAGL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-15(2)29-19-8-4-6-17(12-19)22(26)18-7-5-9-25(14-18)13-16-10-20(24)23(27)21(11-16)28-3/h4,6,8,10-12,15,18,27H,5,7,9,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 417.93 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 26336876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).