6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane

C41H79N3 — CID 157272580

IUPAC6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane
SMILESCC1C(C)C2C1CCCCN2C(C)C.CC1CC(C)C2CCN(C(C)C)CCC12.CC1CC(C)C2CN(C(C)C)CCCC12
InChIInChI=1S/2C14H27N.C13H25N/c1-10(2)15-7-5-13-11(3)9-12(4)14(13)6-8-15;1-10(2)15-7-5-6-13-11(3)8-12(4)14(13)9-15;1-9(2)14-8-6-5-7-12-10(3)11(4)13(12)14/h2*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3
InChIKeyAYSFLSGXSFHVEV-UHFFFAOYSA-N
MW614.10 g/mol
LogP9.95
Rot. Bonds3

About 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane

6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane (PubChem CID 157272580) has the molecular formula C41H79N3 and a molecular weight of 614.10 g/mol. Its IUPAC name is 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane.

Molecular Properties

Compound Name6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane
PubChem CID157272580
Molecular FormulaC41H79N3
Molecular Weight614.10 g/mol
Exact Mass613.63
IUPAC Name6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane
SMILESCC1C(C)C2C1CCCCN2C(C)C.CC1CC(C)C2CCN(C(C)C)CCC12.CC1CC(C)C2CN(C(C)C)CCCC12
InChIInChI=1S/2C14H27N.C13H25N/c1-10(2)15-7-5-13-11(3)9-12(4)14(13)6-8-15;1-10(2)15-7-5-6-13-11(3)8-12(4)14(13)9-15;1-9(2)14-8-6-5-7-12-10(3)11(4)13(12)14/h2*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3
InChIKeyAYSFLSGXSFHVEV-UHFFFAOYSA-N
XLogP9.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane with MolForge

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Launch Full Analysis

Related Compounds

8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane;8,9-dimethyl-3-propan-2-yl-3-azabicyclo[5.2.0]nonane;8,9-dimethyl-4-propan-2-yl-4-azabicyclo[5.2.0]nonane
CID 157384345
8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane;8,9-dimethyl-3-propan-2-yl-3-azabicyclo[5.2.0]nonane;8,9-dimethyl-4-propan-2-yl-4-azabicyclo[5.2.0]nonane;methane
CID 165029222
7-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 176763978
(2S)-2-methyl-1,4-di(propan-2-yl)-1,4-diazepane
CID 153291233
3-(1-iodoethyl)-1-propan-2-ylpiperidine
CID 134456922
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044
ethane;4-methyl-1-propan-2-ylazepane
CID 144749711
ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine
CID 159094239
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
(3R,4R)-3,4-dimethyl-1-propan-2-ylpiperidine
CID 170359650
(3S,4S)-3,4-dimethyl-1-propan-2-ylpiperidine
CID 147690479
(3R)-1-propan-2-ylazepan-3-ol
CID 162493716

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane?
The IUPAC name of 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane (CID 157272580) is 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane.
What is the SMILES notation for 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane?
The canonical SMILES for 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane is CC1C(C)C2C1CCCCN2C(C)C.CC1CC(C)C2CCN(C(C)C)CCC12.CC1CC(C)C2CN(C(C)C)CCCC12.
What is the InChIKey of 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane?
The InChIKey is AYSFLSGXSFHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H27N.C13H25N/c1-10(2)15-7-5-13-11(3)9-12(4)14(13)6-8-15;1-10(2)15-7-5-6-13-11(3)8-12(4)14(13)9-15;1-9(2)14-8-6-5-7-12-10(3)11(4)13(12)14/h2*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3.
What are the key properties of 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane?
6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane has a molecular weight of 614.10 g/mol, XLogP of 9.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;6,8-dimethyl-3-propan-2-yl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepine;8,9-dimethyl-2-propan-2-yl-2-azabicyclo[5.2.0]nonane is sourced from PubChem (CID 157272580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).