1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane

C30H33BrN2O3 — CID 143465493

IUPAC1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane
SMILESC=C(c1ccc(C)c(C2OCCCO2)c1)c1cn(CC2=CCCC(Br)=N2)c2ccccc2c1=O.CC
InChIInChI=1S/C28H27BrN2O3.C2H6/c1-18-11-12-20(15-23(18)28-33-13-6-14-34-28)19(2)24-17-31(16-21-7-5-10-26(29)30-21)25-9-4-3-8-22(25)27(24)32;1-2/h3-4,7-9,11-12,15,17,28H,2,5-6,10,13-14,16H2,1H3;1-2H3
InChIKeyRHVXRHGWHGHNKX-UHFFFAOYSA-N
MW549.51 g/mol
LogP7.30
Rot. Bonds5

About 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane

1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane (PubChem CID 143465493) has the molecular formula C30H33BrN2O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane.

Molecular Properties

Compound Name1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane
PubChem CID143465493
Molecular FormulaC30H33BrN2O3
Molecular Weight549.51 g/mol
Exact Mass548.17
IUPAC Name1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane
SMILESC=C(c1ccc(C)c(C2OCCCO2)c1)c1cn(CC2=CCCC(Br)=N2)c2ccccc2c1=O.CC
InChIInChI=1S/C28H27BrN2O3.C2H6/c1-18-11-12-20(15-23(18)28-33-13-6-14-34-28)19(2)24-17-31(16-21-7-5-10-26(29)30-21)25-9-4-3-8-22(25)27(24)32;1-2/h3-4,7-9,11-12,15,17,28H,2,5-6,10,13-14,16H2,1H3;1-2H3
InChIKeyRHVXRHGWHGHNKX-UHFFFAOYSA-N
XLogP7.30
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-bromo-2-pyridinyl)methyl]-3-[1-(4-fluoro-3-methylphenyl)ethenyl]quinolin-4-one
CID 143465478
3-(3,4-dimethylbenzoyl)-1-(pyrimidin-2-ylmethyl)quinolin-4-one
CID 16731247
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one
CID 143465491
3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one
CID 16730934
1-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-oxoquinoline-3-carboxamide
CID 167875583
1-[(2-bromo-1-methyl-2H-pyridin-6-yl)methyl]-3-[1-[3-(1-butoxyethyl)phenyl]ethenyl]quinolin-4-one
CID 143465588
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
3-[6-(dimethylamino)pyridine-3-carbonyl]-1-[(3-methylphenyl)methyl]quinolin-4-one
CID 143465593
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]ethanone
CID 142695128
3-[1-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonyl]benzoic acid
CID 70830776
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane?
The IUPAC name of 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane (CID 143465493) is 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane.
What is the SMILES notation for 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane?
The canonical SMILES for 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane is C=C(c1ccc(C)c(C2OCCCO2)c1)c1cn(CC2=CCCC(Br)=N2)c2ccccc2c1=O.CC.
What is the InChIKey of 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane?
The InChIKey is RHVXRHGWHGHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O3.C2H6/c1-18-11-12-20(15-23(18)28-33-13-6-14-34-28)19(2)24-17-31(16-21-7-5-10-26(29)30-21)25-9-4-3-8-22(25)27(24)32;1-2/h3-4,7-9,11-12,15,17,28H,2,5-6,10,13-14,16H2,1H3;1-2H3.
What are the key properties of 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane?
1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane has a molecular weight of 549.51 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3,4-dihydropyridin-6-yl)methyl]-3-[1-[3-(1,3-dioxan-2-yl)-4-methylphenyl]ethenyl]quinolin-4-one;ethane is sourced from PubChem (CID 143465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).