4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline

C17H21N3 — CID 104504396

IUPAC4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline
SMILESCC1C2CNCC2CN1Cc1cncc2ccccc12
InChIInChI=1S/C17H21N3/c1-12-17-9-19-8-15(17)11-20(12)10-14-7-18-6-13-4-2-3-5-16(13)14/h2-7,12,15,17,19H,8-11H2,1H3
InChIKeyNVFNZVOCANWZKO-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.27
Rot. Bonds2

About 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline

4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline (PubChem CID 104504396) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline.

Molecular Properties

Compound Name4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline
PubChem CID104504396
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline
SMILESCC1C2CNCC2CN1Cc1cncc2ccccc12
InChIInChI=1S/C17H21N3/c1-12-17-9-19-8-15(17)11-20(12)10-14-7-18-6-13-4-2-3-5-16(13)14/h2-7,12,15,17,19H,8-11H2,1H3
InChIKeyNVFNZVOCANWZKO-UHFFFAOYSA-N
XLogP2.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline with MolForge

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Related Compounds

2-[6-Fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 11580045
2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10423164
(1R,2R,4S)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10901613
(1S,2S,4R)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 11097550
3'-(4-Fluorophenyl)deschloroepibatidine
CID 24936130
2-(5-Vinyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44388248
2-[6-Fluoro-5-(3-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 44404284
2-(5-Phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;dihydrochloride
CID 90664396
(1R,2R,4R)-2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 122186925
(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 122186930
N-(1-isopropylpiperidin-4-yl)isoquinolin-5-amine
CID 17838080
5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 25155668

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline?
The IUPAC name of 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline (CID 104504396) is 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline.
What is the SMILES notation for 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline?
The canonical SMILES for 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline is CC1C2CNCC2CN1Cc1cncc2ccccc12.
What is the InChIKey of 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline?
The InChIKey is NVFNZVOCANWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12-17-9-19-8-15(17)11-20(12)10-14-7-18-6-13-4-2-3-5-16(13)14/h2-7,12,15,17,19H,8-11H2,1H3.
What are the key properties of 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline?
4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline has a molecular weight of 267.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]isoquinoline is sourced from PubChem (CID 104504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).