2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

C34H30Cl2N4O2 — CID 118916112

IUPAC2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H30Cl2N4O2/c35-26-10-5-22(6-11-26)32(23-7-12-27(36)13-8-23)24-9-14-31-30(19-24)33(38-21-37-31)39-28-15-17-40(18-16-28)20-25-3-1-2-4-29(25)34(41)42/h1-14,19,21,28,32H,15-18,20H2,(H,41,42)(H,37,38,39)
InChIKeyBRHIXCPIRLBPSL-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.89
Rot. Bonds8

About 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 118916112) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID118916112
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Name2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C34H30Cl2N4O2/c35-26-10-5-22(6-11-26)32(23-7-12-27(36)13-8-23)24-9-14-31-30(19-24)33(38-21-37-31)39-28-15-17-40(18-16-28)20-25-3-1-2-4-29(25)34(41)42/h1-14,19,21,28,32H,15-18,20H2,(H,41,42)(H,37,38,39)
InChIKeyBRHIXCPIRLBPSL-UHFFFAOYSA-N
XLogP7.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 57.89
H-Bond Donors ≤ 52
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 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 118916112) is 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BRHIXCPIRLBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c35-26-10-5-22(6-11-26)32(23-7-12-27(36)13-8-23)24-9-14-31-30(19-24)33(38-21-37-31)39-28-15-17-40(18-16-28)20-25-3-1-2-4-29(25)34(41)42/h1-14,19,21,28,32H,15-18,20H2,(H,41,42)(H,37,38,39).
What are the key properties of 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 597.55 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118916112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).