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

C21H26N2O — CID 155875929

IUPAC2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1cccc(CN2CC3CN(Cc4ccccc4)CC3C2)c1
InChIInChI=1S/C21H26N2O/c1-24-21-9-5-8-18(10-21)12-23-15-19-13-22(14-20(19)16-23)11-17-6-3-2-4-7-17/h2-10,19-20H,11-16H2,1H3
InChIKeyBMMRQWVVLNAWBY-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.26
Rot. Bonds5

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

2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155875929) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155875929
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1cccc(CN2CC3CN(Cc4ccccc4)CC3C2)c1
InChIInChI=1S/C21H26N2O/c1-24-21-9-5-8-18(10-21)12-23-15-19-13-22(14-20(19)16-23)11-17-6-3-2-4-7-17/h2-10,19-20H,11-16H2,1H3
InChIKeyBMMRQWVVLNAWBY-UHFFFAOYSA-N
XLogP3.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
3-[(3-methoxyphenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 67380464
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155875929) is 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1cccc(CN2CC3CN(Cc4ccccc4)CC3C2)c1.
What is the InChIKey of 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is BMMRQWVVLNAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-24-21-9-5-8-18(10-21)12-23-15-19-13-22(14-20(19)16-23)11-17-6-3-2-4-7-17/h2-10,19-20H,11-16H2,1H3.
What are the key properties of 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 322.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155875929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).