tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C49H67N11O7 — CID 118965459

IUPACtert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CCN4C(=O)c5ccccc5C4=O)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C49H67N11O7/c1-48(2,3)66-46(64)57(26-15-28-59(36-16-8-7-9-17-36)47(65)67-49(4,5)6)25-14-27-58-33-35(54-55-58)32-50-45-52-40-21-13-12-20-39(40)42(53-45)51-34-22-29-56(30-23-34)41(61)24-31-60-43(62)37-18-10-11-19-38(37)44(60)63/h10-13,18-21,33-34,36H,7-9,14-17,22-32H2,1-6H3,(H2,50,51,52,53)
InChIKeyMMPWDSGRTBRYHL-UHFFFAOYSA-N
MW922.14 g/mol
LogP7.51
Rot. Bonds17

About tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 118965459) has the molecular formula C49H67N11O7 and a molecular weight of 922.14 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID118965459
Molecular FormulaC49H67N11O7
Molecular Weight922.14 g/mol
Exact Mass921.52
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CCN4C(=O)c5ccccc5C4=O)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C49H67N11O7/c1-48(2,3)66-46(64)57(26-15-28-59(36-16-8-7-9-17-36)47(65)67-49(4,5)6)25-14-27-58-33-35(54-55-58)32-50-45-52-40-21-13-12-20-39(40)42(53-45)51-34-22-29-56(30-23-34)41(61)24-31-60-43(62)37-18-10-11-19-38(37)44(60)63/h10-13,18-21,33-34,36H,7-9,14-17,22-32H2,1-6H3,(H2,50,51,52,53)
InChIKeyMMPWDSGRTBRYHL-UHFFFAOYSA-N
XLogP7.51
TPSA197.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.14
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 118965459) is tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CCN4C(=O)c5ccccc5C4=O)CC3)c3ccccc3n2)nn1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is MMPWDSGRTBRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N11O7/c1-48(2,3)66-46(64)57(26-15-28-59(36-16-8-7-9-17-36)47(65)67-49(4,5)6)25-14-27-58-33-35(54-55-58)32-50-45-52-40-21-13-12-20-39(40)42(53-45)51-34-22-29-56(30-23-34)41(61)24-31-60-43(62)37-18-10-11-19-38(37)44(60)63/h10-13,18-21,33-34,36H,7-9,14-17,22-32H2,1-6H3,(H2,50,51,52,53).
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 922.14 g/mol, XLogP of 7.51, 17 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-[[[4-[[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 118965459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).