3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine

C17H29N — CID 134232127

IUPAC3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine
SMILESCC(C)(C)CC1=CC2CCCCCCCC2C=N1
InChIInChI=1S/C17H29N/c1-17(2,3)12-16-11-14-9-7-5-4-6-8-10-15(14)13-18-16/h11,13-15H,4-10,12H2,1-3H3
InChIKeyZCPUDDKNVQRNFR-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.37
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine

3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine (PubChem CID 134232127) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine
PubChem CID134232127
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine
SMILESCC(C)(C)CC1=CC2CCCCCCCC2C=N1
InChIInChI=1S/C17H29N/c1-17(2,3)12-16-11-14-9-7-5-4-6-8-10-15(14)13-18-16/h11,13-15H,4-10,12H2,1-3H3
InChIKeyZCPUDDKNVQRNFR-UHFFFAOYSA-N
XLogP5.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine?
The IUPAC name of 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine (CID 134232127) is 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine is CC(C)(C)CC1=CC2CCCCCCCC2C=N1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine?
The InChIKey is ZCPUDDKNVQRNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-17(2,3)12-16-11-14-9-7-5-4-6-8-10-15(14)13-18-16/h11,13-15H,4-10,12H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine?
3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine has a molecular weight of 247.43 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine is sourced from PubChem (CID 134232127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).