oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C25H31NO4 — CID 4073608

IUPACoxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C)C1C(=O)OCC1CCCO1
InChIInChI=1S/C25H31NO4/c1-15-8-5-6-10-18(15)22-21(24(28)30-14-17-9-7-11-29-17)16(2)26-19-12-25(3,4)13-20(27)23(19)22/h5-6,8,10,17,21-22,26H,2,7,9,11-14H2,1,3-4H3
InChIKeyKCXGBXKPWKVSGP-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.18
Rot. Bonds4

About oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4073608) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4073608
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameoxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C)C1C(=O)OCC1CCCO1
InChIInChI=1S/C25H31NO4/c1-15-8-5-6-10-18(15)22-21(24(28)30-14-17-9-7-11-29-17)16(2)26-19-12-25(3,4)13-20(27)23(19)22/h5-6,8,10,17,21-22,26H,2,7,9,11-14H2,1,3-4H3
InChIKeyKCXGBXKPWKVSGP-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-5-oxo-4-thiophen-3-yl-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4753115
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113307
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367503
[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1158277
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7409497
methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5048838
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037354
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084651
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
[(2S)-oxolan-2-yl]methyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7564169
oxolan-2-ylmethyl 4-methylidene-2-oxo-6-(2-propan-2-yloxyphenyl)-1,3-diazinane-5-carboxylate
CID 4220633

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4073608) is oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C)C1C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is KCXGBXKPWKVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-15-8-5-6-10-18(15)22-21(24(28)30-14-17-9-7-11-29-17)16(2)26-19-12-25(3,4)13-20(27)23(19)22/h5-6,8,10,17,21-22,26H,2,7,9,11-14H2,1,3-4H3.
What are the key properties of oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).