propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO6 — CID 1049416

IUPACpropan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
InChIInChI=1S/C25H33NO6/c1-13(2)32-24(28)19-14(3)26-16-11-25(4,5)12-17(27)21(16)20(19)15-9-10-18(29-6)23(31-8)22(15)30-7/h9-10,13,20,26H,11-12H2,1-8H3/t20-/m1/s1
InChIKeyFEZMOVFHKBVVPK-HXUWFJFHSA-N
MW443.54 g/mol
LogP4.27
Rot. Bonds6

About propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1049416) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1049416
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Namepropan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC
InChIInChI=1S/C25H33NO6/c1-13(2)32-24(28)19-14(3)26-16-11-25(4,5)12-17(27)21(16)20(19)15-9-10-18(29-6)23(31-8)22(15)30-7/h9-10,13,20,26H,11-12H2,1-8H3/t20-/m1/s1
InChIKeyFEZMOVFHKBVVPK-HXUWFJFHSA-N
XLogP4.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982919
prop-2-enyl 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848507
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989629
propyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989536
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
propan-2-yl 4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3305169
propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399111
propan-2-yl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3145942
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
2-ethoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989527
propan-2-yl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016904
methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981319

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1049416) is propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC.
What is the InChIKey of propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FEZMOVFHKBVVPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33NO6/c1-13(2)32-24(28)19-14(3)26-16-11-25(4,5)12-17(27)21(16)20(19)15-9-10-18(29-6)23(31-8)22(15)30-7/h9-10,13,20,26H,11-12H2,1-8H3/t20-/m1/s1.
What are the key properties of propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1049416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).