propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate

C38H36Cl2N4O7S — CID 118916106

IUPACpropan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCC(C)OC(=O)OCOC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C38H36Cl2N4O7S/c1-24(2)51-38(46)50-23-49-37(45)27-7-14-32(15-8-27)52(47,48)44-19-17-31(18-20-44)43-36-33-21-28(9-16-34(33)41-22-42-36)35(25-3-10-29(39)11-4-25)26-5-12-30(40)13-6-26/h3-16,21-22,24,31,35H,17-20,23H2,1-2H3,(H,41,42,43)
InChIKeyQUXCMQZAKJUQFH-UHFFFAOYSA-N
MW763.70 g/mol
LogP8.06
Rot. Bonds11

About propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate

propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate (PubChem CID 118916106) has the molecular formula C38H36Cl2N4O7S and a molecular weight of 763.70 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
PubChem CID118916106
Molecular FormulaC38H36Cl2N4O7S
Molecular Weight763.70 g/mol
Exact Mass762.17
IUPAC Namepropan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate
SMILESCC(C)OC(=O)OCOC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C38H36Cl2N4O7S/c1-24(2)51-38(46)50-23-49-37(45)27-7-14-32(15-8-27)52(47,48)44-19-17-31(18-20-44)43-36-33-21-28(9-16-34(33)41-22-42-36)35(25-3-10-29(39)11-4-25)26-5-12-30(40)13-6-26/h3-16,21-22,24,31,35H,17-20,23H2,1-2H3,(H,41,42,43)
InChIKeyQUXCMQZAKJUQFH-UHFFFAOYSA-N
XLogP8.06
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate (CID 118916106) is propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate is CC(C)OC(=O)OCOC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is QUXCMQZAKJUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36Cl2N4O7S/c1-24(2)51-38(46)50-23-49-37(45)27-7-14-32(15-8-27)52(47,48)44-19-17-31(18-20-44)43-36-33-21-28(9-16-34(33)41-22-42-36)35(25-3-10-29(39)11-4-25)26-5-12-30(40)13-6-26/h3-16,21-22,24,31,35H,17-20,23H2,1-2H3,(H,41,42,43).
What are the key properties of propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate?
propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 763.70 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 118916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).