N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

C22H25BrN2O4 — CID 112772756

IUPACN-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(NC(C)=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C22H25BrN2O4/c1-14(26)24-19(15-4-6-18(23)7-5-15)12-22(27)25-9-8-16-10-20(28-2)21(29-3)11-17(16)13-25/h4-7,10-11,19H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyXYLIJBDGPWBXNU-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.62
Rot. Bonds6

About N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (PubChem CID 112772756) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
PubChem CID112772756
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC NameN-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(NC(C)=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C22H25BrN2O4/c1-14(26)24-19(15-4-6-18(23)7-5-15)12-22(27)25-9-8-16-10-20(28-2)21(29-3)11-17(16)13-25/h4-7,10-11,19H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeyXYLIJBDGPWBXNU-UHFFFAOYSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)-3-oxo-3-piperazin-1-ylpropyl]acetamide;hydrochloride
CID 119403227
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
N-[1-(4-bromophenyl)-3-oxo-3-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propyl]acetamide
CID 155948116
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
CID 124875614
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
CID 109031201
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (CID 112772756) is N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is COc1cc2c(cc1OC)CN(C(=O)CC(NC(C)=O)c1ccc(Br)cc1)CC2.
What is the InChIKey of N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The InChIKey is XYLIJBDGPWBXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-14(26)24-19(15-4-6-18(23)7-5-15)12-22(27)25-9-8-16-10-20(28-2)21(29-3)11-17(16)13-25/h4-7,10-11,19H,8-9,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide has a molecular weight of 461.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 112772756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).