[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone

C27H36N2O3 — CID 156703337

IUPAC[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
SMILESCOc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2CN(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-28(2)19-23-20-29(17-16-27(23,31)22-12-9-13-24(18-22)32-3)25(30)26(14-7-8-15-26)21-10-5-4-6-11-21/h4-6,9-13,18,23,31H,7-8,14-17,19-20H2,1-3H3
InChIKeyLZKYPHKGKIMDNM-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.80
Rot. Bonds6

About [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone

[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone (PubChem CID 156703337) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
PubChem CID156703337
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
SMILESCOc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2CN(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-28(2)19-23-20-29(17-16-27(23,31)22-12-9-13-24(18-22)32-3)25(30)26(14-7-8-15-26)21-10-5-4-6-11-21/h4-6,9-13,18,23,31H,7-8,14-17,19-20H2,1-3H3
InChIKeyLZKYPHKGKIMDNM-UHFFFAOYSA-N
XLogP3.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone (CID 156703337) is [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone is COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2CN(C)C)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone?
The InChIKey is LZKYPHKGKIMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-28(2)19-23-20-29(17-16-27(23,31)22-12-9-13-24(18-22)32-3)25(30)26(14-7-8-15-26)21-10-5-4-6-11-21/h4-6,9-13,18,23,31H,7-8,14-17,19-20H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone?
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone has a molecular weight of 436.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 156703337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).