(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C23H26ClNO4 — CID 6964277

IUPAC(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H26ClNO4/c1-12(2)29-23-14(24)10-13(11-19(23)28-3)20-21-15(6-4-8-17(21)26)25-16-7-5-9-18(27)22(16)20/h10-12,20-21H,4-9H2,1-3H3/t20-,21?/m1/s1
InChIKeyVCJDPEVSNWHQJI-VQCQRNETSA-N
MW415.92 g/mol
LogP5.05
Rot. Bonds4

About (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 6964277) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID6964277
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H26ClNO4/c1-12(2)29-23-14(24)10-13(11-19(23)28-3)20-21-15(6-4-8-17(21)26)25-16-7-5-9-18(27)22(16)20/h10-12,20-21H,4-9H2,1-3H3/t20-,21?/m1/s1
InChIKeyVCJDPEVSNWHQJI-VQCQRNETSA-N
XLogP5.05
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione with MolForge

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Related Compounds

(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317
(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7349256
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
9-[3-ethoxy-4-(2-hydroxyethoxy)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 78443637
propan-2-yl (4R,4aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963200
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403
(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381157
(9aR,10S)-10-(3,4-dimethoxyphenyl)-7,8,9a,10-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 7112685
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 6964277) is (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is COc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc(Cl)c1OC(C)C.
What is the InChIKey of (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is VCJDPEVSNWHQJI-VQCQRNETSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-12(2)29-23-14(24)10-13(11-19(23)28-3)20-21-15(6-4-8-17(21)26)25-16-7-5-9-18(27)22(16)20/h10-12,20-21H,4-9H2,1-3H3/t20-,21?/m1/s1.
What are the key properties of (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 415.92 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 6964277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).