N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

C40H47ClN6O5S — CID 70692163

IUPACN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H47ClN6O5S/c1-5-8-20-45(21-9-6-2)40(50)37-36(41)27(4)47(42-37)35-16-14-30(25-33(35)39(49)46-23-18-28-12-10-11-13-31(28)26-46)38(48)43-53(51,52)32-15-17-34-29(24-32)19-22-44(34)7-3/h10-17,24-25H,5-9,18-23,26H2,1-4H3,(H,43,48)
InChIKeyQMWOKQCCJRCJHO-UHFFFAOYSA-N
MW759.37 g/mol
LogP6.58
Rot. Bonds13

About N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70692163) has the molecular formula C40H47ClN6O5S and a molecular weight of 759.37 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70692163
Molecular FormulaC40H47ClN6O5S
Molecular Weight759.37 g/mol
Exact Mass758.30
IUPAC NameN,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C40H47ClN6O5S/c1-5-8-20-45(21-9-6-2)40(50)37-36(41)27(4)47(42-37)35-16-14-30(25-33(35)39(49)46-23-18-28-12-10-11-13-31(28)26-46)38(48)43-53(51,52)32-15-17-34-29(24-32)19-22-44(34)7-3/h10-17,24-25H,5-9,18-23,26H2,1-4H3,(H,43,48)
InChIKeyQMWOKQCCJRCJHO-UHFFFAOYSA-N
XLogP6.58
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.37
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 70692163) is N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QMWOKQCCJRCJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN6O5S/c1-5-8-20-45(21-9-6-2)40(50)37-36(41)27(4)47(42-37)35-16-14-30(25-33(35)39(49)46-23-18-28-12-10-11-13-31(28)26-46)38(48)43-53(51,52)32-15-17-34-29(24-32)19-22-44(34)7-3/h10-17,24-25H,5-9,18-23,26H2,1-4H3,(H,43,48).
What are the key properties of N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 759.37 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70692163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).