(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one

C27H33N3O3 — CID 100680036

IUPAC(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H33N3O3/c31-26(23-10-12-24(13-11-23)33-20-22-8-9-22)29-17-15-28(16-18-29)25-7-4-14-30(27(25)32)19-21-5-2-1-3-6-21/h1-3,5-6,10-13,22,25H,4,7-9,14-20H2/t25-/m0/s1
InChIKeyJCJPDUBOGKJPCO-VWLOTQADSA-N
MW447.58 g/mol
LogP3.42
Rot. Bonds7

About (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one

(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one (PubChem CID 100680036) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one
PubChem CID100680036
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H33N3O3/c31-26(23-10-12-24(13-11-23)33-20-22-8-9-22)29-17-15-28(16-18-29)25-7-4-14-30(27(25)32)19-21-5-2-1-3-6-21/h1-3,5-6,10-13,22,25H,4,7-9,14-20H2/t25-/m0/s1
InChIKeyJCJPDUBOGKJPCO-VWLOTQADSA-N
XLogP3.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
CID 119033850
1-benzyl-3-[4-[2-(triazol-1-yl)acetyl]piperazin-1-yl]piperidin-2-one
CID 75475147
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95990981
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile
CID 75473611
[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ylmethoxy)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 10003965

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one (CID 100680036) is (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one is O=C(c1ccc(OCC2CC2)cc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one?
The InChIKey is JCJPDUBOGKJPCO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-26(23-10-12-24(13-11-23)33-20-22-8-9-22)29-17-15-28(16-18-29)25-7-4-14-30(27(25)32)19-21-5-2-1-3-6-21/h1-3,5-6,10-13,22,25H,4,7-9,14-20H2/t25-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one?
(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one has a molecular weight of 447.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one is sourced from PubChem (CID 100680036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).