(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one

C24H28N2O5 — CID 7319878

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc3c(c2)OCO3)C1C(=O)N1CCOCC1
InChIInChI=1S/C24H28N2O5/c1-14-20(23(28)26-6-8-29-9-7-26)21(15-4-5-18-19(10-15)31-13-30-18)22-16(25-14)11-24(2,3)12-17(22)27/h4-5,10,20-21H,6-9,11-13H2,1-3H3/t20?,21-/m1/s1
InChIKeySJJRPELPVBJSNT-BPGUCPLFSA-N
MW424.50 g/mol
LogP3.09
Rot. Bonds2

About (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one

(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one (PubChem CID 7319878) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
PubChem CID7319878
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc3c(c2)OCO3)C1C(=O)N1CCOCC1
InChIInChI=1S/C24H28N2O5/c1-14-20(23(28)26-6-8-29-9-7-26)21(15-4-5-18-19(10-15)31-13-30-18)22-16(25-14)11-24(2,3)12-17(22)27/h4-5,10,20-21H,6-9,11-13H2,1-3H3/t20?,21-/m1/s1
InChIKeySJJRPELPVBJSNT-BPGUCPLFSA-N
XLogP3.09
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6970993
(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 6965996
(4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
CID 7089562
(4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7494591
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043
2-methoxyethyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086126
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842
4-(3-hydroxyphenyl)-7,7-dimethyl-2-methylidene-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 4052179
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967247
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 91201505
methyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966837

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one (CID 7319878) is (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc3c(c2)OCO3)C1C(=O)N1CCOCC1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is SJJRPELPVBJSNT-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-20(23(28)26-6-8-29-9-7-26)21(15-4-5-18-19(10-15)31-13-30-18)22-16(25-14)11-24(2,3)12-17(22)27/h4-5,10,20-21H,6-9,11-13H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one?
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 424.50 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 7319878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).