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

C15H21NO — CID 102165787

IUPAC1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CC[C@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C15H21NO/c1-4-15(17)12-7-5-10(2)13-8-6-11(3)16-14(13)9-12/h6,8,10,12H,4-5,7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyJTNVDCPNHKLOKW-CMPLNLGQSA-N
MW231.34 g/mol
LogP3.43
Rot. Bonds2

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

1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one (PubChem CID 102165787) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one
PubChem CID102165787
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CC[C@H](C)c2ccc(C)nc2C1
InChIInChI=1S/C15H21NO/c1-4-15(17)12-7-5-10(2)13-8-6-11(3)16-14(13)9-12/h6,8,10,12H,4-5,7,9H2,1-3H3/t10-,12+/m0/s1
InChIKeyJTNVDCPNHKLOKW-CMPLNLGQSA-N
XLogP3.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one?
The IUPAC name of 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one (CID 102165787) is 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one.
What is the SMILES notation for 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one?
The canonical SMILES for 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one is CCC(=O)[C@@H]1CC[C@H](C)c2ccc(C)nc2C1.
What is the InChIKey of 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one?
The InChIKey is JTNVDCPNHKLOKW-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-15(17)12-7-5-10(2)13-8-6-11(3)16-14(13)9-12/h6,8,10,12H,4-5,7,9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one?
1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8R)-2,5-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-8-yl]propan-1-one is sourced from PubChem (CID 102165787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).