methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C29H36N4O3 — CID 55610908

IUPACmethyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCC(CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C29H36N4O3/c1-5-25(32-17-16-22-8-6-7-9-24(22)19-32)18-30-29(35)23-10-12-26(13-11-23)33-21(3)27(20(2)31-33)14-15-28(34)36-4/h6-13,25H,5,14-19H2,1-4H3,(H,30,35)
InChIKeyKUTYUJZUXCELJE-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.16
Rot. Bonds9

About methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 55610908) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID55610908
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Namemethyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCCC(CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C29H36N4O3/c1-5-25(32-17-16-22-8-6-7-9-24(22)19-32)18-30-29(35)23-10-12-26(13-11-23)33-21(3)27(20(2)31-33)14-15-28(34)36-4/h6-13,25H,5,14-19H2,1-4H3,(H,30,35)
InChIKeyKUTYUJZUXCELJE-UHFFFAOYSA-N
XLogP4.16
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate with MolForge

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Related Compounds

methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
CID 16561754
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55902895
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
CID 122109490
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
CID 46414327
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 55610908) is methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is CCC(CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is KUTYUJZUXCELJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-5-25(32-17-16-22-8-6-7-9-24(22)19-32)18-30-29(35)23-10-12-26(13-11-23)33-21(3)27(20(2)31-33)14-15-28(34)36-4/h6-13,25H,5,14-19H2,1-4H3,(H,30,35).
What are the key properties of methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 488.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 55610908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).