methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate

C23H26N2O5 — CID 7201471

IUPACmethyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
SMILESCOC(=O)c1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)c(OC)cc1OC
InChIInChI=1S/C23H26N2O5/c1-12-15(11-24)20(21-16(25-12)9-23(2,3)10-17(21)26)13-7-14(22(27)30-6)19(29-5)8-18(13)28-4/h7-8,15,20H,9-10H2,1-6H3/t15?,20-/m0/s1
InChIKeyMYMOFHSVJNBGHQ-MBABXSBOSA-N
MW410.47 g/mol
LogP3.83
Rot. Bonds4

About methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate

methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate (PubChem CID 7201471) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
PubChem CID7201471
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
SMILESCOC(=O)c1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)c(OC)cc1OC
InChIInChI=1S/C23H26N2O5/c1-12-15(11-24)20(21-16(25-12)9-23(2,3)10-17(21)26)13-7-14(22(27)30-6)19(29-5)8-18(13)28-4/h7-8,15,20H,9-10H2,1-6H3/t15?,20-/m0/s1
InChIKeyMYMOFHSVJNBGHQ-MBABXSBOSA-N
XLogP3.83
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-3,5-dimethoxybenzoate
CID 7201466
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6927291
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934
dimethyl (4R)-4-(2,4-dimethoxy-5-methoxycarbonylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7201470
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086072
pentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085816
cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961386

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate?
The IUPAC name of methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate (CID 7201471) is methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate.
What is the SMILES notation for methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate?
The canonical SMILES for methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate is COC(=O)c1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C#N)c(OC)cc1OC.
What is the InChIKey of methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate?
The InChIKey is MYMOFHSVJNBGHQ-MBABXSBOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-12-15(11-24)20(21-16(25-12)9-23(2,3)10-17(21)26)13-7-14(22(27)30-6)19(29-5)8-18(13)28-4/h7-8,15,20H,9-10H2,1-6H3/t15?,20-/m0/s1.
What are the key properties of methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate?
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate has a molecular weight of 410.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate is sourced from PubChem (CID 7201471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).