2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one

C25H28N2O3 — CID 159422090

IUPAC2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one
SMILESC/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2c(c1=O)CC(C)=C2
InChIInChI=1S/C25H28N2O3/c1-4-5-8-27-16-23(21-13-17(2)14-22(21)25(27)29)19-6-7-20(18(3)15-19)24(28)26-9-11-30-12-10-26/h4-7,13,15-16H,8-12,14H2,1-3H3/b5-4+
InChIKeyLPWUZIQAPMEXEB-SNAWJCMRSA-N
MW404.51 g/mol
LogP3.83
Rot. Bonds4

About 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one

2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one (PubChem CID 159422090) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one
PubChem CID159422090
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one
SMILESC/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2c(c1=O)CC(C)=C2
InChIInChI=1S/C25H28N2O3/c1-4-5-8-27-16-23(21-13-17(2)14-22(21)25(27)29)19-6-7-20(18(3)15-19)24(28)26-9-11-30-12-10-26/h4-7,13,15-16H,8-12,14H2,1-3H3/b5-4+
InChIKeyLPWUZIQAPMEXEB-SNAWJCMRSA-N
XLogP3.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-but-2-enyl]-2-methyl-4-[4-(morpholine-4-carbonyl)-3-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121335284
1,3,4-trimethyl-5-[3-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]pyridin-2-one
CID 134258662
1,3,6-trimethyl-5-[3-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]pyridin-2-one
CID 134258680
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
6-but-3-enyl-4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-2-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121335288
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
[2-methyl-4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59392747
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
(2R)-4-(4-fluorophenyl)-1-(6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-4-carbonyl)piperazine-2-carboxamide
CID 158332448
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(3-ethenyl-4-methylphenyl)-morpholin-4-ylmethanone
CID 154827558

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one?
The IUPAC name of 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one (CID 159422090) is 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one is C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2c(c1=O)CC(C)=C2.
What is the InChIKey of 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one?
The InChIKey is LPWUZIQAPMEXEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-5-8-27-16-23(21-13-17(2)14-22(21)25(27)29)19-6-7-20(18(3)15-19)24(28)26-9-11-30-12-10-26/h4-7,13,15-16H,8-12,14H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one?
2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-6-methyl-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-7H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 159422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).