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

C34H30Cl2N4O2 — CID 118916068

IUPAC2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c35-26-8-3-23(4-9-26)33(24-5-10-27(36)11-6-24)25-7-14-31-30(20-25)34(38-21-37-31)39-28-15-17-40(18-16-28)29-12-1-22(2-13-29)19-32(41)42/h1-14,20-21,28,33H,15-19H2,(H,41,42)(H,37,38,39)
InChIKeyLHIPTDREUDDNDD-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.82
Rot. Bonds8

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

2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid (PubChem CID 118916068) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid
PubChem CID118916068
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Name2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C34H30Cl2N4O2/c35-26-8-3-23(4-9-26)33(24-5-10-27(36)11-6-24)25-7-14-31-30(20-25)34(38-21-37-31)39-28-15-17-40(18-16-28)29-12-1-22(2-13-29)19-32(41)42/h1-14,20-21,28,33H,15-19H2,(H,41,42)(H,37,38,39)
InChIKeyLHIPTDREUDDNDD-UHFFFAOYSA-N
XLogP7.82
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 ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-methylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52948681
2-[4-[4-(2-Anilinoquinazolin-6-yl)phenyl]cyclohexyl]acetic acid
CID 58064536
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016
1-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118916114
4-[(4-Chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
CID 118916122
6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine
CID 118916157
4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)-1-phenylcyclohexan-1-ol
CID 118916041
(R)-2-amino-1-(4-(6-tert-butylquinazolin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
CID 52946885
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]-2-chlorobenzoic acid
CID 118916020

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid (CID 118916068) is 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid?
The InChIKey is LHIPTDREUDDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c35-26-8-3-23(4-9-26)33(24-5-10-27(36)11-6-24)25-7-14-31-30(20-25)34(38-21-37-31)39-28-15-17-40(18-16-28)29-12-1-22(2-13-29)19-32(41)42/h1-14,20-21,28,33H,15-19H2,(H,41,42)(H,37,38,39).
What are the key properties of 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid?
2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid has a molecular weight of 597.55 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 118916068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).