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

C29H31N3O2 — CID 11583307

IUPAC5-(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
SMILESCc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C29H31N3O2/c1-21-16-25(31-15-14-30-13-5-6-24(30)20-31)17-23-19-32(29(33)28(21)23)18-22-9-11-27(12-10-22)34-26-7-3-2-4-8-26/h2-4,7-12,16-17,24H,5-6,13-15,18-20H2,1H3
InChIKeyBSJDJPKLTUFPQU-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.23
Rot. Bonds5

About 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

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 (PubChem CID 11583307) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID11583307
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name5-(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
SMILESCc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C29H31N3O2/c1-21-16-25(31-15-14-30-13-5-6-24(30)20-31)17-23-19-32(29(33)28(21)23)18-22-9-11-27(12-10-22)34-26-7-3-2-4-8-26/h2-4,7-12,16-17,24H,5-6,13-15,18-20H2,1H3
InChIKeyBSJDJPKLTUFPQU-UHFFFAOYSA-N
XLogP5.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 70328853
2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,7,8,8a-tetrahydrocyclohepta[c]pyrrol-3-one
CID 143187935
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylbenzoic acid
CID 175538610
4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
CID 22292937

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)-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCN3CCCC3C2)cc2c1C(=O)N(Cc1ccc(Oc3ccccc3)cc1)C2.
What is the InChIKey of 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?
The InChIKey is BSJDJPKLTUFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21-16-25(31-15-14-30-13-5-6-24(30)20-31)17-23-19-32(29(33)28(21)23)18-22-9-11-27(12-10-22)34-26-7-3-2-4-8-26/h2-4,7-12,16-17,24H,5-6,13-15,18-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 453.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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)-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 11583307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).