methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C24H31NO5 — CID 7085940

IUPACmethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1OC
InChIInChI=1S/C24H31NO5/c1-7-10-30-18-9-8-15(11-19(18)28-5)21-20(23(27)29-6)14(2)25-16-12-24(3,4)13-17(26)22(16)21/h8-9,11,21-22H,7,10,12-13H2,1-6H3/t21-,22?/m0/s1
InChIKeyKUWCTHGEZIPFQI-HMTLIYDFSA-N
MW413.51 g/mol
LogP4.47
Rot. Bonds6

About methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7085940) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7085940
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namemethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1OC
InChIInChI=1S/C24H31NO5/c1-7-10-30-18-9-8-15(11-19(18)28-5)21-20(23(27)29-6)14(2)25-16-12-24(3,4)13-17(26)22(16)21/h8-9,11,21-22H,7,10,12-13H2,1-6H3/t21-,22?/m0/s1
InChIKeyKUWCTHGEZIPFQI-HMTLIYDFSA-N
XLogP4.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085979
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
methyl (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089866
(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7087031
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11899051
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7090201
benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902548

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7085940) is methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1OC.
What is the InChIKey of methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KUWCTHGEZIPFQI-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H31NO5/c1-7-10-30-18-9-8-15(11-19(18)28-5)21-20(23(27)29-6)14(2)25-16-12-24(3,4)13-17(26)22(16)21/h8-9,11,21-22H,7,10,12-13H2,1-6H3/t21-,22?/m0/s1.
What are the key properties of methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7085940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).