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

C45H55ClN6O5S — CID 71062347

IUPACN,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC3CCCCC3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H55ClN6O5S/c1-4-6-23-49(24-7-5-2)45(55)42-41(46)31(3)52(47-42)40-19-17-35(28-38(40)44(54)51-26-21-33-15-11-12-16-36(33)30-51)43(53)48-58(56,57)37-18-20-39-34(27-37)22-25-50(39)29-32-13-9-8-10-14-32/h11-12,15-20,27-28,32H,4-10,13-14,21-26,29-30H2,1-3H3,(H,48,53)
InChIKeyBLLIVOFYDSUXAP-UHFFFAOYSA-N
MW827.49 g/mol
LogP8.14
Rot. Bonds14

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

N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71062347) has the molecular formula C45H55ClN6O5S and a molecular weight of 827.49 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71062347
Molecular FormulaC45H55ClN6O5S
Molecular Weight827.49 g/mol
Exact Mass826.36
IUPAC NameN,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC3CCCCC3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C45H55ClN6O5S/c1-4-6-23-49(24-7-5-2)45(55)42-41(46)31(3)52(47-42)40-19-17-35(28-38(40)44(54)51-26-21-33-15-11-12-16-36(33)30-51)43(53)48-58(56,57)37-18-20-39-34(27-37)22-25-50(39)29-32-13-9-8-10-14-32/h11-12,15-20,27-28,32H,4-10,13-14,21-26,29-30H2,1-3H3,(H,48,53)
InChIKeyBLLIVOFYDSUXAP-UHFFFAOYSA-N
XLogP8.14
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.49
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71062347) is N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC3CCCCC3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BLLIVOFYDSUXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClN6O5S/c1-4-6-23-49(24-7-5-2)45(55)42-41(46)31(3)52(47-42)40-19-17-35(28-38(40)44(54)51-26-21-33-15-11-12-16-36(33)30-51)43(53)48-58(56,57)37-18-20-39-34(27-37)22-25-50(39)29-32-13-9-8-10-14-32/h11-12,15-20,27-28,32H,4-10,13-14,21-26,29-30H2,1-3H3,(H,48,53).
What are the key properties of N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 827.49 g/mol, XLogP of 8.14, 14 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-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71062347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).