3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one

C19H27NO — CID 65324305

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(CN1CCCC2CCCC21)C(=O)c1ccccc1
InChIInChI=1S/C19H27NO/c1-19(2,18(21)16-8-4-3-5-9-16)14-20-13-7-11-15-10-6-12-17(15)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyVXNJVPKGRKBPCI-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.16
Rot. Bonds4

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 65324305) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID65324305
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(CN1CCCC2CCCC21)C(=O)c1ccccc1
InChIInChI=1S/C19H27NO/c1-19(2,18(21)16-8-4-3-5-9-16)14-20-13-7-11-15-10-6-12-17(15)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyVXNJVPKGRKBPCI-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one (CID 65324305) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one is CC(C)(CN1CCCC2CCCC21)C(=O)c1ccccc1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is VXNJVPKGRKBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-19(2,18(21)16-8-4-3-5-9-16)14-20-13-7-11-15-10-6-12-17(15)20/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 65324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).