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

C18H31N — CID 163431084

IUPAC1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine
SMILESCC1=NCC(C(C)C)C2=C1CCC(C(C)C)CCC2
InChIInChI=1S/C18H31N/c1-12(2)15-7-6-8-17-16(10-9-15)14(5)19-11-18(17)13(3)4/h12-13,15,18H,6-11H2,1-5H3
InChIKeyKTFUEUMATXAOPU-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.27
Rot. Bonds2

About 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine

1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine (PubChem CID 163431084) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine.

Molecular Properties

Compound Name1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine
PubChem CID163431084
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine
SMILESCC1=NCC(C(C)C)C2=C1CCC(C(C)C)CCC2
InChIInChI=1S/C18H31N/c1-12(2)15-7-6-8-17-16(10-9-15)14(5)19-11-18(17)13(3)4/h12-13,15,18H,6-11H2,1-5H3
InChIKeyKTFUEUMATXAOPU-UHFFFAOYSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine?
The IUPAC name of 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine (CID 163431084) is 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine.
What is the SMILES notation for 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine?
The canonical SMILES for 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine is CC1=NCC(C(C)C)C2=C1CCC(C(C)C)CCC2.
What is the InChIKey of 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine?
The InChIKey is KTFUEUMATXAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-12(2)15-7-6-8-17-16(10-9-15)14(5)19-11-18(17)13(3)4/h12-13,15,18H,6-11H2,1-5H3.
What are the key properties of 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine?
1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine has a molecular weight of 261.45 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,8-di(propan-2-yl)-3,4,5,6,7,8,9,10-octahydrocycloocta[c]pyridine is sourced from PubChem (CID 163431084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).