(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one

C28H30N2O4 — CID 159348409

IUPAC(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)C2CCN([C@H]3CCN(CC4=Cc5ccccc(=O)c5C4)C3=O)CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-34-23-8-6-20(7-9-23)27(32)21-10-13-29(14-11-21)25-12-15-30(28(25)33)18-19-16-22-4-2-3-5-26(31)24(22)17-19/h2-9,16,21,25H,10-15,17-18H2,1H3/t25-/m0/s1
InChIKeyLHADIXZWBBFZMZ-VWLOTQADSA-N
MW458.56 g/mol
LogP3.19
Rot. Bonds6

About (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one

(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one (PubChem CID 159348409) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one
PubChem CID159348409
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)C2CCN([C@H]3CCN(CC4=Cc5ccccc(=O)c5C4)C3=O)CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-34-23-8-6-20(7-9-23)27(32)21-10-13-29(14-11-21)25-12-15-30(28(25)33)18-19-16-22-4-2-3-5-26(31)24(22)17-19/h2-9,16,21,25H,10-15,17-18H2,1H3/t25-/m0/s1
InChIKeyLHADIXZWBBFZMZ-VWLOTQADSA-N
XLogP3.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
CID 89375796
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
N-(5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-2-[(3R)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetamide
CID 71212285
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
[1-(3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 67993078
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one (CID 159348409) is (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one is COc1ccc(C(=O)C2CCN([C@H]3CCN(CC4=Cc5ccccc(=O)c5C4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is LHADIXZWBBFZMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-34-23-8-6-20(7-9-23)27(32)21-10-13-29(14-11-21)25-12-15-30(28(25)33)18-19-16-22-4-2-3-5-26(31)24(22)17-19/h2-9,16,21,25H,10-15,17-18H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one?
(3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 458.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-[(8-oxo-1H-azulen-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 159348409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).