4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline

C17H21N3 — CID 102678718

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
SMILESc1ccc2c(CN3CC4CCCNC4C3)cncc2c1
InChIInChI=1S/C17H21N3/c1-2-6-16-13(4-1)8-18-9-15(16)11-20-10-14-5-3-7-19-17(14)12-20/h1-2,4,6,8-9,14,17,19H,3,5,7,10-12H2
InChIKeyDXLMWFDTIFWGFI-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.42
Rot. Bonds2

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline (PubChem CID 102678718) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
PubChem CID102678718
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline
SMILESc1ccc2c(CN3CC4CCCNC4C3)cncc2c1
InChIInChI=1S/C17H21N3/c1-2-6-16-13(4-1)8-18-9-15(16)11-20-10-14-5-3-7-19-17(14)12-20/h1-2,4,6,8-9,14,17,19H,3,5,7,10-12H2
InChIKeyDXLMWFDTIFWGFI-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline with MolForge

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Related Compounds

6-[(4-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678287
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole
CID 103887087
6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678475
(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346118
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline (CID 102678718) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline is c1ccc2c(CN3CC4CCCNC4C3)cncc2c1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline?
The InChIKey is DXLMWFDTIFWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-6-16-13(4-1)8-18-9-15(16)11-20-10-14-5-3-7-19-17(14)12-20/h1-2,4,6,8-9,14,17,19H,3,5,7,10-12H2.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline has a molecular weight of 267.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)isoquinoline is sourced from PubChem (CID 102678718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).