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

C26H29NO5 — CID 41123647

IUPAC(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1
InChIInChI=1S/C26H29NO5/c1-4-11-32-18-7-5-16(6-8-18)21-15-25(29)27-22-12-17(13-23(28)26(21)22)20-14-19(30-2)9-10-24(20)31-3/h5-10,14,17,21H,4,11-13,15H2,1-3H3,(H,27,29)/t17-,21+/m1/s1
InChIKeyJAKIEAKVFRAYLL-UTKZUKDTSA-N
MW435.52 g/mol
LogP4.50
Rot. Bonds7

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

(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 41123647) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID41123647
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1
InChIInChI=1S/C26H29NO5/c1-4-11-32-18-7-5-16(6-8-18)21-15-25(29)27-22-12-17(13-23(28)26(21)22)20-14-19(30-2)9-10-24(20)31-3/h5-10,14,17,21H,4,11-13,15H2,1-3H3,(H,27,29)/t17-,21+/m1/s1
InChIKeyJAKIEAKVFRAYLL-UTKZUKDTSA-N
XLogP4.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414034
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414041
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413074
(4R,7R)-7-(4-fluorophenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413243
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413057
7-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062174
(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
4-naphthalen-2-yl-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064929
(4S,7S)-4-(2,3-dimethoxyphenyl)-7-(2,5-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123536
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7443701
4-(3-bromo-4-fluorophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17065070

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 41123647) is (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1.
What is the InChIKey of (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is JAKIEAKVFRAYLL-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H29NO5/c1-4-11-32-18-7-5-16(6-8-18)21-15-25(29)27-22-12-17(13-23(28)26(21)22)20-14-19(30-2)9-10-24(20)31-3/h5-10,14,17,21H,4,11-13,15H2,1-3H3,(H,27,29)/t17-,21+/m1/s1.
What are the key properties of (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(2,5-dimethoxyphenyl)-4-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 41123647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).