N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide

C46H46N12O2 — CID 130249811

IUPACN-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2cccc(C(N)CCc3cccc(-n4ncc5c(CNC(C)=O)cc(-c6cccc(C(C)N)n6)cc54)n3)n2)cc2nn(-c3cccc(C)n3)cc12
InChIInChI=1S/C46H46N12O2/c1-27-9-5-15-45(52-27)57-26-37-34(24-50-30(4)60)19-31(21-43(37)56-57)40-13-8-14-42(55-40)38(48)18-17-35-10-6-16-46(53-35)58-44-22-32(41-12-7-11-39(54-41)28(2)47)20-33(23-49-29(3)59)36(44)25-51-58/h5-16,19-22,25-26,28,38H,17-18,23-24,47-48H2,1-4H3,(H,49,59)(H,50,60)
InChIKeyOEZUTVHLNPHKML-UHFFFAOYSA-N
MW798.96 g/mol
LogP6.51
Rot. Bonds13

About N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide

N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide (PubChem CID 130249811) has the molecular formula C46H46N12O2 and a molecular weight of 798.96 g/mol. Its IUPAC name is N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide
PubChem CID130249811
Molecular FormulaC46H46N12O2
Molecular Weight798.96 g/mol
Exact Mass798.39
IUPAC NameN-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2cccc(C(N)CCc3cccc(-n4ncc5c(CNC(C)=O)cc(-c6cccc(C(C)N)n6)cc54)n3)n2)cc2nn(-c3cccc(C)n3)cc12
InChIInChI=1S/C46H46N12O2/c1-27-9-5-15-45(52-27)57-26-37-34(24-50-30(4)60)19-31(21-43(37)56-57)40-13-8-14-42(55-40)38(48)18-17-35-10-6-16-46(53-35)58-44-22-32(41-12-7-11-39(54-41)28(2)47)20-33(23-49-29(3)59)36(44)25-51-58/h5-16,19-22,25-26,28,38H,17-18,23-24,47-48H2,1-4H3,(H,49,59)(H,50,60)
InChIKeyOEZUTVHLNPHKML-UHFFFAOYSA-N
XLogP6.51
TPSA197.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide (CID 130249811) is N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide is CC(=O)NCc1cc(-c2cccc(C(N)CCc3cccc(-n4ncc5c(CNC(C)=O)cc(-c6cccc(C(C)N)n6)cc54)n3)n2)cc2nn(-c3cccc(C)n3)cc12.
What is the InChIKey of N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide?
The InChIKey is OEZUTVHLNPHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N12O2/c1-27-9-5-15-45(52-27)57-26-37-34(24-50-30(4)60)19-31(21-43(37)56-57)40-13-8-14-42(55-40)38(48)18-17-35-10-6-16-46(53-35)58-44-22-32(41-12-7-11-39(54-41)28(2)47)20-33(23-49-29(3)59)36(44)25-51-58/h5-16,19-22,25-26,28,38H,17-18,23-24,47-48H2,1-4H3,(H,49,59)(H,50,60).
What are the key properties of N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide?
N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide has a molecular weight of 798.96 g/mol, XLogP of 6.51, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[6-[3-[6-[4-(acetamidomethyl)-6-[6-(1-aminoethyl)-2-pyridinyl]indazol-1-yl]-2-pyridinyl]-1-aminopropyl]-2-pyridinyl]-2-(6-methyl-2-pyridinyl)indazol-4-yl]methyl]acetamide is sourced from PubChem (CID 130249811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).