4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C24H29BrN2O5 — CID 4103854

IUPAC4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCCOc1c(Br)cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C24H29BrN2O5/c1-4-32-23-16(25)12-15(13-19(23)30-3)21-20(24(29)27-8-10-31-11-9-27)14(2)26-17-6-5-7-18(28)22(17)21/h12-13,21,26H,4-11H2,1-3H3
InChIKeyKTIJPUFOIAPUGE-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.68
Rot. Bonds5

About 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 4103854) has the molecular formula C24H29BrN2O5 and a molecular weight of 505.41 g/mol. Its IUPAC name is 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID4103854
Molecular FormulaC24H29BrN2O5
Molecular Weight505.41 g/mol
Exact Mass504.13
IUPAC Name4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCCOc1c(Br)cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C24H29BrN2O5/c1-4-32-23-16(25)12-15(13-19(23)30-3)21-20(24(29)27-8-10-31-11-9-27)14(2)26-17-6-5-7-18(28)22(17)21/h12-13,21,26H,4-11H2,1-3H3
InChIKeyKTIJPUFOIAPUGE-UHFFFAOYSA-N
XLogP3.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-(allyloxy)-3-bromo-5-ethoxyphenyl]-10-methyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 2055776
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655239
2-Methoxy-4-[2-methyl-3-(4-morpholinylcarbonyl)-5-oxo-1,4,5,6,7,8-hexahydro-4-quinolinyl]phenyl acetate
CID 2943434
3-Ethyl 6-methyl 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3533307
3-Ethyl 6-methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3557862
9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 15994086
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 24853537
4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl acetate
CID 24853538
9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 2293527
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CID 2938951
4-(3-Ethoxy-4-hydroxy-phenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3158426
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 17060680

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 4103854) is 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CCOc1c(Br)cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is KTIJPUFOIAPUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O5/c1-4-32-23-16(25)12-15(13-19(23)30-3)21-20(24(29)27-8-10-31-11-9-27)14(2)26-17-6-5-7-18(28)22(17)21/h12-13,21,26H,4-11H2,1-3H3.
What are the key properties of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 505.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 4103854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).