1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone

C14H19NO — CID 162940578

IUPAC1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C14H19NO/c1-9-4-6-12(11(3)16)8-14-13(9)7-5-10(2)15-14/h5,7,9,12H,4,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyDIXCTRADYJYDAQ-CABZTGNLSA-N
MW217.31 g/mol
LogP3.04
Rot. Bonds1

About 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone

1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone (PubChem CID 162940578) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone
PubChem CID162940578
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C14H19NO/c1-9-4-6-12(11(3)16)8-14-13(9)7-5-10(2)15-14/h5,7,9,12H,4,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyDIXCTRADYJYDAQ-CABZTGNLSA-N
XLogP3.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone?
The IUPAC name of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone (CID 162940578) is 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone.
What is the SMILES notation for 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone?
The canonical SMILES for 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone is CC(=O)[C@H]1CC[C@H](C)c2ccc(C)nc2C1.
What is the InChIKey of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone?
The InChIKey is DIXCTRADYJYDAQ-CABZTGNLSA-N. The full InChI is InChI=1S/C14H19NO/c1-9-4-6-12(11(3)16)8-14-13(9)7-5-10(2)15-14/h5,7,9,12H,4,6,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone?
1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone has a molecular weight of 217.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]ethanone is sourced from PubChem (CID 162940578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).