2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol

C18H33NO — CID 65324367

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol
SMILESCCCC1CCC(O)C(CN2CCCC3CCCC32)C1
InChIInChI=1S/C18H33NO/c1-2-5-14-9-10-18(20)16(12-14)13-19-11-4-7-15-6-3-8-17(15)19/h14-18,20H,2-13H2,1H3
InChIKeyZSSPTXTYIQXHNI-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.83
Rot. Bonds4

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol (PubChem CID 65324367) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol
PubChem CID65324367
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol
SMILESCCCC1CCC(O)C(CN2CCCC3CCCC32)C1
InChIInChI=1S/C18H33NO/c1-2-5-14-9-10-18(20)16(12-14)13-19-11-4-7-15-6-3-8-17(15)19/h14-18,20H,2-13H2,1H3
InChIKeyZSSPTXTYIQXHNI-UHFFFAOYSA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol (CID 65324367) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol is CCCC1CCC(O)C(CN2CCCC3CCCC32)C1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol?
The InChIKey is ZSSPTXTYIQXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-2-5-14-9-10-18(20)16(12-14)13-19-11-4-7-15-6-3-8-17(15)19/h14-18,20H,2-13H2,1H3.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol has a molecular weight of 279.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-propylcyclohexan-1-ol is sourced from PubChem (CID 65324367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).