methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

C36H32N4O4 — CID 44570044

IUPACmethyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C36H32N4O4/c1-25-21-32(36(43)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)35(42)38-24-27-14-10-9-13-26(27)22-30(38)23-34(41)44-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
InChIKeyCUIQYYXLEMZWRC-PMERELPUSA-N
MW584.68 g/mol
LogP6.29
Rot. Bonds7

About methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (PubChem CID 44570044) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
PubChem CID44570044
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Namemethyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C36H32N4O4/c1-25-21-32(36(43)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)35(42)38-24-27-14-10-9-13-26(27)22-30(38)23-34(41)44-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
InChIKeyCUIQYYXLEMZWRC-PMERELPUSA-N
XLogP6.29
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (CID 44570044) is methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is COC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The InChIKey is CUIQYYXLEMZWRC-PMERELPUSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-25-21-32(36(43)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)35(42)38-24-27-14-10-9-13-26(27)22-30(38)23-34(41)44-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate has a molecular weight of 584.68 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-[2-[3-(diphenylcarbamoyl)-5-methylpyrazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is sourced from PubChem (CID 44570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).