2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C18H19NO2 — CID 177232071

IUPAC2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1ccc2c(c1)CCCC(c1ccncc1C)C2=O
InChIInChI=1S/C18H19NO2/c1-12-11-19-9-8-15(12)17-5-3-4-13-10-14(21-2)6-7-16(13)18(17)20/h6-11,17H,3-5H2,1-2H3
InChIKeyUCCSWDVMUQRRCO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.70
Rot. Bonds2

About 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 177232071) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID177232071
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1ccc2c(c1)CCCC(c1ccncc1C)C2=O
InChIInChI=1S/C18H19NO2/c1-12-11-19-9-8-15(12)17-5-3-4-13-10-14(21-2)6-7-16(13)18(17)20/h6-11,17H,3-5H2,1-2H3
InChIKeyUCCSWDVMUQRRCO-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 177232071) is 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is COc1ccc2c(c1)CCCC(c1ccncc1C)C2=O.
What is the InChIKey of 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is UCCSWDVMUQRRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-11-19-9-8-15(12)17-5-3-4-13-10-14(21-2)6-7-16(13)18(17)20/h6-11,17H,3-5H2,1-2H3.
What are the key properties of 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 281.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 177232071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).