5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one

C24H28ClN3O — CID 70328830

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one
SMILESCCc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C24H28ClN3O/c1-2-18-12-22(27-11-10-26-9-3-4-21(26)16-27)13-19-15-28(24(29)23(18)19)14-17-5-7-20(25)8-6-17/h5-8,12-13,21H,2-4,9-11,14-16H2,1H3
InChIKeyMBHUAKZJKXCOIT-UHFFFAOYSA-N
MW409.96 g/mol
LogP4.34
Rot. Bonds4

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one (PubChem CID 70328830) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one
PubChem CID70328830
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one
SMILESCCc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C24H28ClN3O/c1-2-18-12-22(27-11-10-26-9-3-4-21(26)16-27)13-19-15-28(24(29)23(18)19)14-17-5-7-20(25)8-6-17/h5-8,12-13,21H,2-4,9-11,14-16H2,1H3
InChIKeyMBHUAKZJKXCOIT-UHFFFAOYSA-N
XLogP4.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-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

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 11583307
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
2-(3-chloro-4-fluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940057
1-[(4-chlorophenyl)methyl]-4-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]piperazine
CID 143255957
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
2-[(4-chlorophenyl)methyl]-5-methoxy-7-methyl-3H-isoindol-1-one
CID 70315451
N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine
CID 79942869
2-[(4-chlorophenyl)methyl]-8-cyclopentyl-2,8-diazaspiro[4.5]decan-3-one
CID 72852011
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorophenyl]ethanamine
CID 114861974
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine
CID 81159815

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one (CID 70328830) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one is CCc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one?
The InChIKey is MBHUAKZJKXCOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-2-18-12-22(27-11-10-26-9-3-4-21(26)16-27)13-19-15-28(24(29)23(18)19)14-17-5-7-20(25)8-6-17/h5-8,12-13,21H,2-4,9-11,14-16H2,1H3.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one has a molecular weight of 409.96 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(4-chlorophenyl)methyl]-7-ethyl-3H-isoindol-1-one is sourced from PubChem (CID 70328830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).