(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C25H27NO6 — CID 41123536

IUPAC(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1
InChIInChI=1S/C25H27NO6/c1-29-15-8-9-21(30-2)17(12-15)14-10-19-24(20(27)11-14)18(13-23(28)26-19)16-6-5-7-22(31-3)25(16)32-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,28)/t14-,18-/m0/s1
InChIKeyFTCFCYFBPCFZLK-KSSFIOAISA-N
MW437.49 g/mol
LogP3.73
Rot. Bonds6

About (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 41123536) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID41123536
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1
InChIInChI=1S/C25H27NO6/c1-29-15-8-9-21(30-2)17(12-15)14-10-19-24(20(27)11-14)18(13-23(28)26-19)16-6-5-7-22(31-3)25(16)32-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,28)/t14-,18-/m0/s1
InChIKeyFTCFCYFBPCFZLK-KSSFIOAISA-N
XLogP3.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443651
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414055
(4R,7S)-7-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414062
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443701
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413074
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414034
(4R,7R)-7-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645131
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414041
4-(2,3-dimethoxyphenyl)-7-(4-ethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061902
(4R,7R)-7-phenyl-4-(2,3,4-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444228
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123647

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 41123536) is (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1.
What is the InChIKey of (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is FTCFCYFBPCFZLK-KSSFIOAISA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-15-8-9-21(30-2)17(12-15)14-10-19-24(20(27)11-14)18(13-23(28)26-19)16-6-5-7-22(31-3)25(16)32-4/h5-9,12,14,18H,10-11,13H2,1-4H3,(H,26,28)/t14-,18-/m0/s1.
What are the key properties of (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 437.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 41123536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).