2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H25Cl2N5O2 — CID 164529892

IUPAC2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)ccc2c1c(Cl)nn2C
InChIInChI=1S/C25H25Cl2N5O2/c1-14-17-5-4-6-18(15-11-28-30(2)12-15)19(17)9-16(13-33)32(14)23(34)10-20-21(26)7-8-22-24(20)25(27)29-31(22)3/h4-8,11-12,14,16,33H,9-10,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyWNTNAAALHXIWRM-GOEBONIOSA-N
MW498.41 g/mol
LogP4.33
Rot. Bonds4

About 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 164529892) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID164529892
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)ccc2c1c(Cl)nn2C
InChIInChI=1S/C25H25Cl2N5O2/c1-14-17-5-4-6-18(15-11-28-30(2)12-15)19(17)9-16(13-33)32(14)23(34)10-20-21(26)7-8-22-24(20)25(27)29-31(22)3/h4-8,11-12,14,16,33H,9-10,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyWNTNAAALHXIWRM-GOEBONIOSA-N
XLogP4.33
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

[(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 164530236
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295332
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
CID 146035883
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-6-fluoro-3-(hydroxymethyl)-5-[(1R)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170422613
1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
1-(2,6-dichlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007346
1-cyclopropyl-N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 138037540
2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
CID 137457243

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 164529892) is 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)ccc2c1c(Cl)nn2C.
What is the InChIKey of 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WNTNAAALHXIWRM-GOEBONIOSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-14-17-5-4-6-18(15-11-28-30(2)12-15)19(17)9-16(13-33)32(14)23(34)10-20-21(26)7-8-22-24(20)25(27)29-31(22)3/h4-8,11-12,14,16,33H,9-10,13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 498.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 164529892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).