(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C22H24N2O5 — CID 1094541

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H24N2O5/c1-13-19(22(26)24-7-9-27-10-8-24)20(21-15(23-13)3-2-4-16(21)25)14-5-6-17-18(11-14)29-12-28-17/h5-6,11,20,23H,2-4,7-10,12H2,1H3/t20-/m1/s1
InChIKeyHRDHOVKCXYOHBO-HXUWFJFHSA-N
MW396.44 g/mol
LogP2.24
Rot. Bonds2

About (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 1094541) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID1094541
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H24N2O5/c1-13-19(22(26)24-7-9-27-10-8-24)20(21-15(23-13)3-2-4-16(21)25)14-5-6-17-18(11-14)29-12-28-17/h5-6,11,20,23H,2-4,7-10,12H2,1H3/t20-/m1/s1
InChIKeyHRDHOVKCXYOHBO-HXUWFJFHSA-N
XLogP2.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3158421
(4S)-4-(3-chlorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094504
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3464798
4-(1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23945058
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1093004
2-propoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872852
(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094529
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023852
(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1135339

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 1094541) is (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is HRDHOVKCXYOHBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13-19(22(26)24-7-9-27-10-8-24)20(21-15(23-13)3-2-4-16(21)25)14-5-6-17-18(11-14)29-12-28-17/h5-6,11,20,23H,2-4,7-10,12H2,1H3/t20-/m1/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 396.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 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-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 1094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).