2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

C21H40N4 — CID 135172114

IUPAC2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESCC(C)N1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1
InChIInChI=1S/C21H40N4/c1-14(2)24-10-16-5-7-22-9-18(19(16)12-24)21-20-13-25(15(3)4)11-17(20)6-8-23-21/h14-23H,5-13H2,1-4H3
InChIKeyGQIGHHGLIDOKMU-UHFFFAOYSA-N
MW348.58 g/mol
LogP1.87
Rot. Bonds3

About 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (PubChem CID 135172114) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.

Molecular Properties

Compound Name2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
PubChem CID135172114
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESCC(C)N1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1
InChIInChI=1S/C21H40N4/c1-14(2)24-10-16-5-7-22-9-18(19(16)12-24)21-20-13-25(15(3)4)11-17(20)6-8-23-21/h14-23H,5-13H2,1-4H3
InChIKeyGQIGHHGLIDOKMU-UHFFFAOYSA-N
XLogP1.87
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The IUPAC name of 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (CID 135172114) is 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.
What is the SMILES notation for 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The canonical SMILES for 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is CC(C)N1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1.
What is the InChIKey of 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The InChIKey is GQIGHHGLIDOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-14(2)24-10-16-5-7-22-9-18(19(16)12-24)21-20-13-25(15(3)4)11-17(20)6-8-23-21/h14-23H,5-13H2,1-4H3.
What are the key properties of 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine has a molecular weight of 348.58 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-4-yl)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is sourced from PubChem (CID 135172114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).