4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

C17H29N — CID 158002641

IUPAC4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)C1=C2CCC(C(C)C)CCCC2C=NC1
InChIInChI=1S/C17H29N/c1-12(2)14-6-5-7-15-10-18-11-17(13(3)4)16(15)9-8-14/h10,12-15H,5-9,11H2,1-4H3
InChIKeyRUNHESHMUMDNGQ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.88
Rot. Bonds2

About 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (PubChem CID 158002641) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
PubChem CID158002641
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)C1=C2CCC(C(C)C)CCCC2C=NC1
InChIInChI=1S/C17H29N/c1-12(2)14-6-5-7-15-10-18-11-17(13(3)4)16(15)9-8-14/h10,12-15H,5-9,11H2,1-4H3
InChIKeyRUNHESHMUMDNGQ-UHFFFAOYSA-N
XLogP4.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine with MolForge

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Related Compounds

4-Cyclooctyl-2,5-dihydropyridine
CID 57059572
3-Cyclooctyl-2,5-dihydropyridine
CID 57316002
5-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394682
4-Propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 118582192
N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine
CID 123359959
4-Methyl-1-propan-2-yl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 124184639
4-Methyl-1,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 124184647
4-Methyl-1-(2-methylpropyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 124184648
4-Methyl-1,7-bis(2-methylpropyl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 124184649
3,5,6,7,8,9,10,10a-Octahydrocycloocta[c]pyridine
CID 124184656
1-[(2R)-2-[(Z)-2,4-dimethylhex-3-en-3-yl]cyclohexyl]-N-methylmethanimine
CID 156525632
1,7-Di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 157817993

Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The IUPAC name of 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (CID 158002641) is 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.
What is the SMILES notation for 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The canonical SMILES for 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is CC(C)C1=C2CCC(C(C)C)CCCC2C=NC1.
What is the InChIKey of 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The InChIKey is RUNHESHMUMDNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-12(2)14-6-5-7-15-10-18-11-17(13(3)4)16(15)9-8-14/h10,12-15H,5-9,11H2,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine has a molecular weight of 247.43 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is sourced from PubChem (CID 158002641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).