methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C19H22N2O3 — CID 91320725

IUPACmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1
InChIInChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeySERQQUIAVWIFIO-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.07
Rot. Bonds2

About methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91320725) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID91320725
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1
InChIInChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeySERQQUIAVWIFIO-UHFFFAOYSA-N
XLogP3.07
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91320725) is methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccnc1.
What is the InChIKey of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SERQQUIAVWIFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11-15(18(23)24-4)16(12-6-5-7-20-10-12)17-13(21-11)8-19(2,3)9-14(17)22/h5-7,10,16-17H,8-9H2,1-4H3.
What are the key properties of methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91320725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).