tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

C26H32ClN7O4 — CID 71184344

IUPACtert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3n[nH]nc3CC(N)=O)ccc2=O)CC1
InChIInChI=1S/C26H32ClN7O4/c1-25(2,3)38-24(37)29-15-26(16-5-4-6-17(27)13-16)11-9-18(10-12-26)34-22(36)8-7-19(32-34)23-20(14-21(28)35)30-33-31-23/h4-8,13,18H,9-12,14-15H2,1-3H3,(H2,28,35)(H,29,37)(H,30,31,33)
InChIKeyMHFUSZBEEMHXOP-UHFFFAOYSA-N
MW542.04 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (PubChem CID 71184344) has the molecular formula C26H32ClN7O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
PubChem CID71184344
Molecular FormulaC26H32ClN7O4
Molecular Weight542.04 g/mol
Exact Mass541.22
IUPAC Nametert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3n[nH]nc3CC(N)=O)ccc2=O)CC1
InChIInChI=1S/C26H32ClN7O4/c1-25(2,3)38-24(37)29-15-26(16-5-4-6-17(27)13-16)11-9-18(10-12-26)34-22(36)8-7-19(32-34)23-20(14-21(28)35)30-33-31-23/h4-8,13,18H,9-12,14-15H2,1-3H3,(H2,28,35)(H,29,37)(H,30,31,33)
InChIKeyMHFUSZBEEMHXOP-UHFFFAOYSA-N
XLogP3.29
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (CID 71184344) is tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3n[nH]nc3CC(N)=O)ccc2=O)CC1.
What is the InChIKey of tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The InChIKey is MHFUSZBEEMHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4/c1-25(2,3)38-24(37)29-15-26(16-5-4-6-17(27)13-16)11-9-18(10-12-26)34-22(36)8-7-19(32-34)23-20(14-21(28)35)30-33-31-23/h4-8,13,18H,9-12,14-15H2,1-3H3,(H2,28,35)(H,29,37)(H,30,31,33).
What are the key properties of tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate has a molecular weight of 542.04 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 71184344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).