tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate

C31H32Cl2N4O2 — CID 118916174

IUPACtert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H32Cl2N4O2/c1-31(2,3)39-30(38)37-16-14-25(15-17-37)36-29-26-18-22(8-13-27(26)34-19-35-29)28(20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,28H,14-17H2,1-3H3,(H,34,35,36)
InChIKeyZRFFEEFQSFCFFA-UHFFFAOYSA-N
MW563.53 g/mol
LogP7.93
Rot. Bonds5

About tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118916174) has the molecular formula C31H32Cl2N4O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID118916174
Molecular FormulaC31H32Cl2N4O2
Molecular Weight563.53 g/mol
Exact Mass562.19
IUPAC Nametert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H32Cl2N4O2/c1-31(2,3)39-30(38)37-16-14-25(15-17-37)36-29-26-18-22(8-13-27(26)34-19-35-29)28(20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,28H,14-17H2,1-3H3,(H,34,35,36)
InChIKeyZRFFEEFQSFCFFA-UHFFFAOYSA-N
XLogP7.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate (CID 118916174) is tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZRFFEEFQSFCFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O2/c1-31(2,3)39-30(38)37-16-14-25(15-17-37)36-29-26-18-22(8-13-27(26)34-19-35-29)28(20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,28H,14-17H2,1-3H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 563.53 g/mol, XLogP of 7.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118916174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).