tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

C29H33ClN4O3 — CID 135542567

IUPACtert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN4O3/c1-5-13-34(22-11-9-20(10-12-22)28(36)37-29(2,3)4)18-21-16-23-25(17-24(21)30)31-26(32-27(23)35)19-33-14-7-6-8-15-33/h1,9-12,16-17H,6-8,13-15,18-19H2,2-4H3,(H,31,32,35)
InChIKeyWFDWLUWROOAWBM-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (PubChem CID 135542567) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
PubChem CID135542567
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC Nametert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN4O3/c1-5-13-34(22-11-9-20(10-12-22)28(36)37-29(2,3)4)18-21-16-23-25(17-24(21)30)31-26(32-27(23)35)19-33-14-7-6-8-15-33/h1,9-12,16-17H,6-8,13-15,18-19H2,2-4H3,(H,31,32,35)
InChIKeyWFDWLUWROOAWBM-UHFFFAOYSA-N
XLogP5.16
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The IUPAC name of tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (CID 135542567) is tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is C#CCN(Cc1cc2c(=O)[nH]c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The InChIKey is WFDWLUWROOAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-5-13-34(22-11-9-20(10-12-22)28(36)37-29(2,3)4)18-21-16-23-25(17-24(21)30)31-26(32-27(23)35)19-33-14-7-6-8-15-33/h1,9-12,16-17H,6-8,13-15,18-19H2,2-4H3,(H,31,32,35).
What are the key properties of tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate has a molecular weight of 521.06 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 135542567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).