(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one

C26H35N5O2 — CID 163903818

IUPAC(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESC=N[C@@]1(Cc2ccccc2N2CCNCC2)CCN(c2ccc(C(O)(CC)CC)nc2)C1=O
InChIInChI=1S/C26H35N5O2/c1-4-26(33,5-2)23-11-10-21(19-29-23)31-15-12-25(27-3,24(31)32)18-20-8-6-7-9-22(20)30-16-13-28-14-17-30/h6-11,19,28,33H,3-5,12-18H2,1-2H3/t25-/m1/s1
InChIKeyQMDJGERZZKJROW-RUZDIDTESA-N
MW449.60 g/mol
LogP2.92
Rot. Bonds8

About (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one

(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 163903818) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID163903818
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESC=N[C@@]1(Cc2ccccc2N2CCNCC2)CCN(c2ccc(C(O)(CC)CC)nc2)C1=O
InChIInChI=1S/C26H35N5O2/c1-4-26(33,5-2)23-11-10-21(19-29-23)31-15-12-25(27-3,24(31)32)18-20-8-6-7-9-22(20)30-16-13-28-14-17-30/h6-11,19,28,33H,3-5,12-18H2,1-2H3/t25-/m1/s1
InChIKeyQMDJGERZZKJROW-RUZDIDTESA-N
XLogP2.92
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 161187086
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 59782576
3-[5-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrol-1-yl]-2-pyridinyl]pentan-3-ol
CID 69499822
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 15984415
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 71090874
1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-[[2-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]piperidin-2-one
CID 11597590
1-[2-(2-methylbutan-2-yl)phenyl]piperazine
CID 155119866
1-(2-butylphenyl)piperazine
CID 14479835
2-(2-piperazin-1-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 35752459
(2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one
CID 143687769
4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346315
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one (CID 163903818) is (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one is C=N[C@@]1(Cc2ccccc2N2CCNCC2)CCN(c2ccc(C(O)(CC)CC)nc2)C1=O.
What is the InChIKey of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is QMDJGERZZKJROW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35N5O2/c1-4-26(33,5-2)23-11-10-21(19-29-23)31-15-12-25(27-3,24(31)32)18-20-8-6-7-9-22(20)30-16-13-28-14-17-30/h6-11,19,28,33H,3-5,12-18H2,1-2H3/t25-/m1/s1.
What are the key properties of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 449.60 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-(methylideneamino)-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 163903818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).