propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO5 — CID 6960235

IUPACpropan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC(C)C)cc1O
InChIInChI=1S/C23H29NO5/c1-12(2)29-22(27)19-13(3)24-15-10-23(4,5)11-17(26)21(15)20(19)14-7-8-18(28-6)16(25)9-14/h7-9,12,19-20,25H,10-11H2,1-6H3/t19?,20-/m1/s1
InChIKeyBCNSGLXHJYPPIR-GFOWMXPYSA-N
MW399.49 g/mol
LogP4.17
Rot. Bonds4

About propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6960235) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6960235
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namepropan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC(C)C)cc1O
InChIInChI=1S/C23H29NO5/c1-12(2)29-22(27)19-13(3)24-15-10-23(4,5)11-17(26)21(15)20(19)14-7-8-18(28-6)16(25)9-14/h7-9,12,19-20,25H,10-11H2,1-6H3/t19?,20-/m1/s1
InChIKeyBCNSGLXHJYPPIR-GFOWMXPYSA-N
XLogP4.17
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090009
propan-2-yl (4R)-4-(furan-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6935182
propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968589
propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968649
2-phenoxyethyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089754
propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74698907
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
pentyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089320
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6960235) is propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC(C)C)cc1O.
What is the InChIKey of propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BCNSGLXHJYPPIR-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-12(2)29-22(27)19-13(3)24-15-10-23(4,5)11-17(26)21(15)20(19)14-7-8-18(28-6)16(25)9-14/h7-9,12,19-20,25H,10-11H2,1-6H3/t19?,20-/m1/s1.
What are the key properties of propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6960235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).