9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane

C27H50N2 — CID 134444573

IUPAC9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane
SMILESCC(CCC(C)C1CC2CCC(C1)N2C(C)C)C1CC2CCCC(C1)N2C(C)C
InChIInChI=1S/C27H50N2/c1-18(2)28-24-8-7-9-25(28)15-22(14-24)20(5)10-11-21(6)23-16-26-12-13-27(17-23)29(26)19(3)4/h18-27H,7-17H2,1-6H3
InChIKeyCTJSZKSSUADIQK-UHFFFAOYSA-N
MW402.71 g/mol
LogP6.73
Rot. Bonds7

About 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane

9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane (PubChem CID 134444573) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane
PubChem CID134444573
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane
SMILESCC(CCC(C)C1CC2CCC(C1)N2C(C)C)C1CC2CCCC(C1)N2C(C)C
InChIInChI=1S/C27H50N2/c1-18(2)28-24-8-7-9-25(28)15-22(14-24)20(5)10-11-21(6)23-16-26-12-13-27(17-23)29(26)19(3)4/h18-27H,7-17H2,1-6H3
InChIKeyCTJSZKSSUADIQK-UHFFFAOYSA-N
XLogP6.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane (CID 134444573) is 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane is CC(CCC(C)C1CC2CCC(C1)N2C(C)C)C1CC2CCCC(C1)N2C(C)C.
What is the InChIKey of 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is CTJSZKSSUADIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2/c1-18(2)28-24-8-7-9-25(28)15-22(14-24)20(5)10-11-21(6)23-16-26-12-13-27(17-23)29(26)19(3)4/h18-27H,7-17H2,1-6H3.
What are the key properties of 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane?
9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 402.71 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-3-[5-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)hexan-2-yl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 134444573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).