8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane

C29H55N3 — CID 139538951

IUPAC8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)N1CCCCC1CCC1CCCC(CC23CCCC(CC2)N3C(C)C)N1C(C)C
InChIInChI=1S/C29H55N3/c1-22(2)30-20-8-7-11-25(30)15-16-26-12-9-13-28(31(26)23(3)4)21-29-18-10-14-27(17-19-29)32(29)24(5)6/h22-28H,7-21H2,1-6H3
InChIKeyJMXHTYSEWUGORL-UHFFFAOYSA-N
MW445.78 g/mol
LogP6.85
Rot. Bonds8

About 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane

8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 139538951) has the molecular formula C29H55N3 and a molecular weight of 445.78 g/mol. Its IUPAC name is 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane
PubChem CID139538951
Molecular FormulaC29H55N3
Molecular Weight445.78 g/mol
Exact Mass445.44
IUPAC Name8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)N1CCCCC1CCC1CCCC(CC23CCCC(CC2)N3C(C)C)N1C(C)C
InChIInChI=1S/C29H55N3/c1-22(2)30-20-8-7-11-25(30)15-16-26-12-9-13-28(31(26)23(3)4)21-29-18-10-14-27(17-19-29)32(29)24(5)6/h22-28H,7-21H2,1-6H3
InChIKeyJMXHTYSEWUGORL-UHFFFAOYSA-N
XLogP6.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane (CID 139538951) is 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane is CC(C)N1CCCCC1CCC1CCCC(CC23CCCC(CC2)N3C(C)C)N1C(C)C.
What is the InChIKey of 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is JMXHTYSEWUGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3/c1-22(2)30-20-8-7-11-25(30)15-16-26-12-9-13-28(31(26)23(3)4)21-29-18-10-14-27(17-19-29)32(29)24(5)6/h22-28H,7-21H2,1-6H3.
What are the key properties of 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane?
8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 445.78 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-1-[[1-propan-2-yl-6-[2-(1-propan-2-ylpiperidin-2-yl)ethyl]piperidin-2-yl]methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 139538951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).