tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C39H62N10O6 — CID 118965942

IUPACtert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCOc1cc2nc(N3CCNCC3)nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)c2cc1OC
InChIInChI=1S/C39H62N10O6/c1-38(2,3)54-36(50)47(19-13-21-49(29-14-10-9-11-15-29)37(51)55-39(4,5)6)18-12-20-48-27-28(44-45-48)26-41-34-30-24-32(52-7)33(53-8)25-31(30)42-35(43-34)46-22-16-40-17-23-46/h24-25,27,29,40H,9-23,26H2,1-8H3,(H,41,42,43)
InChIKeyXLXPJAXHHRXFJC-UHFFFAOYSA-N
MW766.99 g/mol
LogP5.85
Rot. Bonds15

About tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 118965942) has the molecular formula C39H62N10O6 and a molecular weight of 766.99 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID118965942
Molecular FormulaC39H62N10O6
Molecular Weight766.99 g/mol
Exact Mass766.49
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCOc1cc2nc(N3CCNCC3)nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)c2cc1OC
InChIInChI=1S/C39H62N10O6/c1-38(2,3)54-36(50)47(19-13-21-49(29-14-10-9-11-15-29)37(51)55-39(4,5)6)18-12-20-48-27-28(44-45-48)26-41-34-30-24-32(52-7)33(53-8)25-31(30)42-35(43-34)46-22-16-40-17-23-46/h24-25,27,29,40H,9-23,26H2,1-8H3,(H,41,42,43)
InChIKeyXLXPJAXHHRXFJC-UHFFFAOYSA-N
XLogP5.85
TPSA161.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 118965942) is tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is COc1cc2nc(N3CCNCC3)nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)c2cc1OC.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is XLXPJAXHHRXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N10O6/c1-38(2,3)54-36(50)47(19-13-21-49(29-14-10-9-11-15-29)37(51)55-39(4,5)6)18-12-20-48-27-28(44-45-48)26-41-34-30-24-32(52-7)33(53-8)25-31(30)42-35(43-34)46-22-16-40-17-23-46/h24-25,27,29,40H,9-23,26H2,1-8H3,(H,41,42,43).
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 766.99 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[3-[4-[[(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 118965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).