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

C34H30Cl2N4O2 — CID 118916169

IUPAC4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c35-27-10-5-23(6-11-27)32(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)33(38-21-37-31)39-29-15-17-40(18-16-29)20-22-1-3-25(4-2-22)34(41)42/h1-14,19,21,29,32H,15-18,20H2,(H,41,42)(H,37,38,39)
InChIKeyAZBBXJHCCUGKRU-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.89
Rot. Bonds8

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

4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 118916169) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID118916169
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Name4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c35-27-10-5-23(6-11-27)32(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)33(38-21-37-31)39-29-15-17-40(18-16-29)20-22-1-3-25(4-2-22)34(41)42/h1-14,19,21,29,32H,15-18,20H2,(H,41,42)(H,37,38,39)
InChIKeyAZBBXJHCCUGKRU-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 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 118916169) is 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is AZBBXJHCCUGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c35-27-10-5-23(6-11-27)32(24-7-12-28(36)13-8-24)26-9-14-31-30(19-26)33(38-21-37-31)39-29-15-17-40(18-16-29)20-22-1-3-25(4-2-22)34(41)42/h1-14,19,21,29,32H,15-18,20H2,(H,41,42)(H,37,38,39).
What are the key properties of 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
4-[[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 4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118916169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).