methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C42H44ClN5O7S — CID 78005462

IUPACmethyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2C(=O)OC)c(C)c1Cl
InChIInChI=1S/C42H44ClN5O7S/c1-5-7-21-46(22-8-6-2)41(51)38-37(43)27(3)48(44-38)35-20-18-31(39(49)45-56(53,54)33-19-17-28-13-9-10-14-29(28)23-33)24-34(35)40(50)47-26-32-16-12-11-15-30(32)25-36(47)42(52)55-4/h9-20,23-24,36H,5-8,21-22,25-26H2,1-4H3,(H,45,49)
InChIKeyQGNDNVNGBCBVAO-UHFFFAOYSA-N
MW798.36 g/mol
LogP6.89
Rot. Bonds13

About methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78005462) has the molecular formula C42H44ClN5O7S and a molecular weight of 798.36 g/mol. Its IUPAC name is methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78005462
Molecular FormulaC42H44ClN5O7S
Molecular Weight798.36 g/mol
Exact Mass797.26
IUPAC Namemethyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2C(=O)OC)c(C)c1Cl
InChIInChI=1S/C42H44ClN5O7S/c1-5-7-21-46(22-8-6-2)41(51)38-37(43)27(3)48(44-38)35-20-18-31(39(49)45-56(53,54)33-19-17-28-13-9-10-14-29(28)23-33)24-34(35)40(50)47-26-32-16-12-11-15-30(32)25-36(47)42(52)55-4/h9-20,23-24,36H,5-8,21-22,25-26H2,1-4H3,(H,45,49)
InChIKeyQGNDNVNGBCBVAO-UHFFFAOYSA-N
XLogP6.89
TPSA147.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.36
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78005462) is methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2C(=O)OC)c(C)c1Cl.
What is the InChIKey of methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QGNDNVNGBCBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN5O7S/c1-5-7-21-46(22-8-6-2)41(51)38-37(43)27(3)48(44-38)35-20-18-31(39(49)45-56(53,54)33-19-17-28-13-9-10-14-29(28)23-33)24-34(35)40(50)47-26-32-16-12-11-15-30(32)25-36(47)42(52)55-4/h9-20,23-24,36H,5-8,21-22,25-26H2,1-4H3,(H,45,49).
What are the key properties of methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 798.36 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).