2-ethyl-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

C20H38N4 — CID 155392713

IUPAC2-ethyl-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
SMILESCCN1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1
InChIInChI=1S/C20H38N4/c1-4-23-10-15-5-7-21-9-17(18(15)12-23)20-19-13-24(14(2)3)11-16(19)6-8-22-20/h14-22H,4-13H2,1-3H3
InChIKeyVQUHZEYNSNDRIW-UHFFFAOYSA-N
MW334.55 g/mol
LogP1.48
Rot. Bonds3

About 2-ethyl-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-ethyl-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 155392713) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-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 CID155392713
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name2-ethyl-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
SMILESCCN1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1
InChIInChI=1S/C20H38N4/c1-4-23-10-15-5-7-21-9-17(18(15)12-23)20-19-13-24(14(2)3)11-16(19)6-8-22-20/h14-22H,4-13H2,1-3H3
InChIKeyVQUHZEYNSNDRIW-UHFFFAOYSA-N
XLogP1.48
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-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-ethyl-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-ethyl-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 155392713) is 2-ethyl-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-ethyl-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-ethyl-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 CCN1CC2CCNCC(C3NCCC4CN(C(C)C)CC43)C2C1.
What is the InChIKey of 2-ethyl-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 VQUHZEYNSNDRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4/c1-4-23-10-15-5-7-21-9-17(18(15)12-23)20-19-13-24(14(2)3)11-16(19)6-8-22-20/h14-22H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-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-ethyl-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 334.55 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 155392713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).