(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one

C27H33N5O — CID 142362033

IUPAC(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
SMILESC=C1C=CC(N2CCN3CCC[C@H]3C2)=CN1C(=O)/C=C(\C)c1cc(CC)c2nc(C)cn2c1
InChIInChI=1S/C27H33N5O/c1-5-22-14-23(16-31-15-20(3)28-27(22)31)19(2)13-26(33)32-18-25(9-8-21(32)4)30-12-11-29-10-6-7-24(29)17-30/h8-9,13-16,18,24H,4-7,10-12,17H2,1-3H3/b19-13+/t24-/m0/s1
InChIKeyMZKBVNJWPWJLDB-KGEPOTPBSA-N
MW443.60 g/mol
LogP4.14
Rot. Bonds4

About (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one

(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one (PubChem CID 142362033) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
PubChem CID142362033
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
SMILESC=C1C=CC(N2CCN3CCC[C@H]3C2)=CN1C(=O)/C=C(\C)c1cc(CC)c2nc(C)cn2c1
InChIInChI=1S/C27H33N5O/c1-5-22-14-23(16-31-15-20(3)28-27(22)31)19(2)13-26(33)32-18-25(9-8-21(32)4)30-12-11-29-10-6-7-24(29)17-30/h8-9,13-16,18,24H,4-7,10-12,17H2,1-3H3/b19-13+/t24-/m0/s1
InChIKeyMZKBVNJWPWJLDB-KGEPOTPBSA-N
XLogP4.14
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[5-(4-cyclobutylpiperazin-1-yl)-2-methyl-2H-pyridin-1-yl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one;ethane
CID 144885288
7-(1,4-diazabicyclo[4.2.0]octan-4-yl)-2-(8-hydroxy-2-methylimidazo[1,2-a]pyridin-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885230
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 79937420
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 94210798
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 137058231
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)chromen-2-one
CID 123545740
2,8-dimethylimidazo[1,2-a]pyridine-6-carboxylic acid
CID 83967374
7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)isochromen-1-one
CID 71679454
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylpyridine-3-carboxylic acid
CID 80632423

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one (CID 142362033) is (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one is C=C1C=CC(N2CCN3CCC[C@H]3C2)=CN1C(=O)/C=C(\C)c1cc(CC)c2nc(C)cn2c1.
What is the InChIKey of (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The InChIKey is MZKBVNJWPWJLDB-KGEPOTPBSA-N. The full InChI is InChI=1S/C27H33N5O/c1-5-22-14-23(16-31-15-20(3)28-27(22)31)19(2)13-26(33)32-18-25(9-8-21(32)4)30-12-11-29-10-6-7-24(29)17-30/h8-9,13-16,18,24H,4-7,10-12,17H2,1-3H3/b19-13+/t24-/m0/s1.
What are the key properties of (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one has a molecular weight of 443.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one is sourced from PubChem (CID 142362033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).