5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C20H31N3 — CID 134077355

IUPAC5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(CC3CCN(Cc4ccccc4)CC3)CC2C1
InChIInChI=1S/C20H31N3/c1-21-13-19-15-23(16-20(19)14-21)12-18-7-9-22(10-8-18)11-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3
InChIKeyDOJDGBRBAUNTMP-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.39
Rot. Bonds4

About 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 134077355) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID134077355
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(CC3CCN(Cc4ccccc4)CC3)CC2C1
InChIInChI=1S/C20H31N3/c1-21-13-19-15-23(16-20(19)14-21)12-18-7-9-22(10-8-18)11-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3
InChIKeyDOJDGBRBAUNTMP-UHFFFAOYSA-N
XLogP2.39
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
5-methyl-2-[(1-methylpiperidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 162741705
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-3-propylpyrrolidine
CID 12648211
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
CID 142177909

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 134077355) is 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(CC3CCN(Cc4ccccc4)CC3)CC2C1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DOJDGBRBAUNTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-21-13-19-15-23(16-20(19)14-21)12-18-7-9-22(10-8-18)11-17-5-3-2-4-6-17/h2-6,18-20H,7-16H2,1H3.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 313.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 134077355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).