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

C14H19NO2 — CID 56930755

IUPAC1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone
SMILESCc1ccc2c(n1)C[C@@H](C(=O)CO)CC[C@@H]2C
InChIInChI=1S/C14H19NO2/c1-9-3-5-11(14(17)8-16)7-13-12(9)6-4-10(2)15-13/h4,6,9,11,16H,3,5,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyPHANHBRQZNTKQI-ONGXEEELSA-N
MW233.31 g/mol
LogP2.01
Rot. Bonds2

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

1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone (PubChem CID 56930755) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone
PubChem CID56930755
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone
SMILESCc1ccc2c(n1)C[C@@H](C(=O)CO)CC[C@@H]2C
InChIInChI=1S/C14H19NO2/c1-9-3-5-11(14(17)8-16)7-13-12(9)6-4-10(2)15-13/h4,6,9,11,16H,3,5,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyPHANHBRQZNTKQI-ONGXEEELSA-N
XLogP2.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2-hydroxyethanone?
The IUPAC name of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone (CID 56930755) is 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone is Cc1ccc2c(n1)C[C@@H](C(=O)CO)CC[C@@H]2C.
What is the InChIKey of 1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone?
The InChIKey is PHANHBRQZNTKQI-ONGXEEELSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-3-5-11(14(17)8-16)7-13-12(9)6-4-10(2)15-13/h4,6,9,11,16H,3,5,7-8H2,1-2H3/t9-,11-/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]-2-hydroxyethanone?
1-[(5S,8S)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]-2-hydroxyethanone has a molecular weight of 233.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-hydroxyethanone is sourced from PubChem (CID 56930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).