1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine

C22H37N5 — CID 141203781

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine
SMILESC1=C2C(CNC1)CNC2(C1NCC2CCCCC21)N1CCCC2CNCC21
InChIInChI=1S/C22H37N5/c1-2-6-18-15(4-1)12-25-21(18)22(19-7-8-23-11-17(19)13-26-22)27-9-3-5-16-10-24-14-20(16)27/h7,15-18,20-21,23-26H,1-6,8-14H2
InChIKeySKXKDSHDJFZCCQ-UHFFFAOYSA-N
MW371.57 g/mol
LogP0.89
Rot. Bonds2

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine (PubChem CID 141203781) has the molecular formula C22H37N5 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine
PubChem CID141203781
Molecular FormulaC22H37N5
Molecular Weight371.57 g/mol
Exact Mass371.30
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine
SMILESC1=C2C(CNC1)CNC2(C1NCC2CCCCC21)N1CCCC2CNCC21
InChIInChI=1S/C22H37N5/c1-2-6-18-15(4-1)12-25-21(18)22(19-7-8-23-11-17(19)13-26-22)27-9-3-5-16-10-24-14-20(16)27/h7,15-18,20-21,23-26H,1-6,8-14H2
InChIKeySKXKDSHDJFZCCQ-UHFFFAOYSA-N
XLogP0.89
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
CID 176569261
7-[9-(2,2-Dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 163168834
7-[9-(2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 163168835
7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 163168836
7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 163168837

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine (CID 141203781) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine is C1=C2C(CNC1)CNC2(C1NCC2CCCCC21)N1CCCC2CNCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine?
The InChIKey is SKXKDSHDJFZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5/c1-2-6-18-15(4-1)12-25-21(18)22(19-7-8-23-11-17(19)13-26-22)27-9-3-5-16-10-24-14-20(16)27/h7,15-18,20-21,23-26H,1-6,8-14H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine has a molecular weight of 371.57 g/mol, XLogP of 0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 141203781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).