N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C41H44ClN5O6S — CID 71062622

IUPACN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl
InChIInChI=1S/C41H44ClN5O6S/c1-4-6-20-45(21-7-5-2)41(51)38-37(42)27(3)47(43-38)36-19-17-31(39(49)44-54(52,53)34-18-16-28-12-8-9-14-30(28)23-34)24-35(36)40(50)46-25-32-15-11-10-13-29(32)22-33(46)26-48/h8-19,23-24,33,48H,4-7,20-22,25-26H2,1-3H3,(H,44,49)
InChIKeyXCELGEHXWSGXLN-UHFFFAOYSA-N
MW770.35 g/mol
LogP6.71
Rot. Bonds13

About N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71062622) has the molecular formula C41H44ClN5O6S and a molecular weight of 770.35 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71062622
Molecular FormulaC41H44ClN5O6S
Molecular Weight770.35 g/mol
Exact Mass769.27
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl
InChIInChI=1S/C41H44ClN5O6S/c1-4-6-20-45(21-7-5-2)41(51)38-37(42)27(3)47(43-38)36-19-17-31(39(49)44-54(52,53)34-18-16-28-12-8-9-14-30(28)23-34)24-35(36)40(50)46-25-32-15-11-10-13-29(32)22-33(46)26-48/h8-19,23-24,33,48H,4-7,20-22,25-26H2,1-3H3,(H,44,49)
InChIKeyXCELGEHXWSGXLN-UHFFFAOYSA-N
XLogP6.71
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.35
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71062622) is N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XCELGEHXWSGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O6S/c1-4-6-20-45(21-7-5-2)41(51)38-37(42)27(3)47(43-38)36-19-17-31(39(49)44-54(52,53)34-18-16-28-12-8-9-14-30(28)23-34)24-35(36)40(50)46-25-32-15-11-10-13-29(32)22-33(46)26-48/h8-19,23-24,33,48H,4-7,20-22,25-26H2,1-3H3,(H,44,49).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 770.35 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71062622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).