oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H28N2O4 — CID 2864661

IUPACoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H28N2O4/c1-14-19(22(27)29-13-16-5-4-10-28-16)20(15-6-8-24-9-7-15)21-17(25-14)11-23(2,3)12-18(21)26/h6-9,16,20,25H,4-5,10-13H2,1-3H3
InChIKeyHZERHYRRUCVMGY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.41
Rot. Bonds4

About oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2864661) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2864661
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameoxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H28N2O4/c1-14-19(22(27)29-13-16-5-4-10-28-16)20(15-6-8-24-9-7-15)21-17(25-14)11-23(2,3)12-18(21)26/h6-9,16,20,25H,4-5,10-13H2,1-3H3
InChIKeyHZERHYRRUCVMGY-UHFFFAOYSA-N
XLogP3.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2864661) is oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HZERHYRRUCVMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-19(22(27)29-13-16-5-4-10-28-16)20(15-6-8-24-9-7-15)21-17(25-14)11-23(2,3)12-18(21)26/h6-9,16,20,25H,4-5,10-13H2,1-3H3.
What are the key properties of oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2864661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).