3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole

C16H22N4 — CID 103887087

IUPAC3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole
SMILESCn1nc(CN2C[C@@H]3CCCN[C@@H]3C2)c2ccccc21
InChIInChI=1S/C16H22N4/c1-19-16-7-3-2-6-13(16)15(18-19)11-20-9-12-5-4-8-17-14(12)10-20/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyAFUWCJUESVEJTI-GXTWGEPZSA-N
MW270.38 g/mol
LogP1.76
Rot. Bonds2

About 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole

3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole (PubChem CID 103887087) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole.

Molecular Properties

Compound Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole
PubChem CID103887087
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole
SMILESCn1nc(CN2C[C@@H]3CCCN[C@@H]3C2)c2ccccc21
InChIInChI=1S/C16H22N4/c1-19-16-7-3-2-6-13(16)15(18-19)11-20-9-12-5-4-8-17-14(12)10-20/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyAFUWCJUESVEJTI-GXTWGEPZSA-N
XLogP1.76
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole with MolForge

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Related Compounds

1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]indazole-3-carboxamide
CID 5311254
rac-(1R,5S,6R)-N-(2-(1-methyl-1H-indazol-3-yl)propan-2-yl)-3-azabicyclo(3.1.0)hexane-6-carboxamide
CID 86294248
(2S)-1-(6-fluoroindazol-1-yl)propan-2-amine
CID 9859429
(S)-1-(5-Fluoro-1H-indazol-1-yl)propan-2-amine
CID 44452853
N-(1-isobutylpiperidin-3-yl)-1H-indazol-5-amine
CID 17838157
N-(1-ethylpiperidin-3-yl)-1H-indazol-5-amine
CID 17838266
5-(2-propylpiperazin-1-yl)-1H-indazole
CID 44188689
(R)-5-(2-propylpiperazin-1-yl)-1H-indazole
CID 44188690
(S)-5-(2-propylpiperazin-1-yl)-1H-indazole
CID 44188691
5-(2-butylpiperazin-1-yl)-1H-indazole
CID 44188693
5-(2-isobutylpiperazin-1-yl)-1H-indazole
CID 44188695
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylindazole-3-carboxamide
CID 44301583

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole?
The IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole (CID 103887087) is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole.
What is the SMILES notation for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole?
The canonical SMILES for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole is Cn1nc(CN2C[C@@H]3CCCN[C@@H]3C2)c2ccccc21.
What is the InChIKey of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole?
The InChIKey is AFUWCJUESVEJTI-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22N4/c1-19-16-7-3-2-6-13(16)15(18-19)11-20-9-12-5-4-8-17-14(12)10-20/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole?
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole has a molecular weight of 270.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-1-methylindazole is sourced from PubChem (CID 103887087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).