1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

C28H35Cl2N3O2 — CID 11827396

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H35Cl2N3O2/c29-25-9-8-22(15-26(25)30)28(11-10-27(35)33(20-28)16-21-5-2-1-3-6-21)12-14-31-17-23(18-31)32-13-4-7-24(34)19-32/h1-3,5-6,8-9,15,23-24,34H,4,7,10-14,16-20H2
InChIKeyNEPOEDGBXWMAGJ-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.58
Rot. Bonds7

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 11827396) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID11827396
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H35Cl2N3O2/c29-25-9-8-22(15-26(25)30)28(11-10-27(35)33(20-28)16-21-5-2-1-3-6-21)12-14-31-17-23(18-31)32-13-4-7-24(34)19-32/h1-3,5-6,8-9,15,23-24,34H,4,7,10-14,16-20H2
InChIKeyNEPOEDGBXWMAGJ-UHFFFAOYSA-N
XLogP4.58
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 58649183
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
CID 11049450
(5S)-1-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-ethoxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11038500
1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54112515
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperidine-1-sulfonamide
CID 102007115
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(4-hydroxy-4-phenylpiperidin-2-yl)ethyl]piperidin-2-one
CID 139678222
(5S)-5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 58649164
5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061319
5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 22061388
5-(3,4-dichlorophenyl)-1-[6-(dimethylamino)-2-pyridinyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061369
bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
CID 131721073
1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
CID 161134254

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 11827396) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is NEPOEDGBXWMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c29-25-9-8-22(15-26(25)30)28(11-10-27(35)33(20-28)16-21-5-2-1-3-6-21)12-14-31-17-23(18-31)32-13-4-7-24(34)19-32/h1-3,5-6,8-9,15,23-24,34H,4,7,10-14,16-20H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 516.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 11827396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).