3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C36H35ClN10O5S — CID 87263066

IUPAC3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccccc4C(=O)c4cccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl
InChIInChI=1S/C36H35ClN10O5S/c37-30-32(39)44-31(38)28(43-30)33(49)45-35-41-20-36(46-35)13-16-47(17-14-36)34(50)26-10-2-1-9-25(26)29(48)21-6-5-7-23(18-21)53(51,52)42-15-12-22-19-40-27-11-4-3-8-24(22)27/h1-11,18-19,40,42H,12-17,20H2,(H4,38,39,44)(H2,41,45,46,49)
InChIKeyRXYVDYAHTQTXSM-UHFFFAOYSA-N
MW755.26 g/mol
LogP2.89
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87263066) has the molecular formula C36H35ClN10O5S and a molecular weight of 755.26 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87263066
Molecular FormulaC36H35ClN10O5S
Molecular Weight755.26 g/mol
Exact Mass754.22
IUPAC Name3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccccc4C(=O)c4cccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl
InChIInChI=1S/C36H35ClN10O5S/c37-30-32(39)44-31(38)28(43-30)33(49)45-35-41-20-36(46-35)13-16-47(17-14-36)34(50)26-10-2-1-9-25(26)29(48)21-6-5-7-23(18-21)53(51,52)42-15-12-22-19-40-27-11-4-3-8-24(22)27/h1-11,18-19,40,42H,12-17,20H2,(H4,38,39,44)(H2,41,45,46,49)
InChIKeyRXYVDYAHTQTXSM-UHFFFAOYSA-N
XLogP2.89
TPSA230.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.26
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87263066) is 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccccc4C(=O)c4cccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is RXYVDYAHTQTXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN10O5S/c37-30-32(39)44-31(38)28(43-30)33(49)45-35-41-20-36(46-35)13-16-47(17-14-36)34(50)26-10-2-1-9-25(26)29(48)21-6-5-7-23(18-21)53(51,52)42-15-12-22-19-40-27-11-4-3-8-24(22)27/h1-11,18-19,40,42H,12-17,20H2,(H4,38,39,44)(H2,41,45,46,49).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 755.26 g/mol, XLogP of 2.89, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[2-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).