3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid

C41H36N6O2 — CID 68814316

IUPAC3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)c1
InChIInChI=1S/C41H36N6O2/c48-40(49)31-11-10-18-36(25-31)45-21-23-46(24-22-45)39-37-26-30(19-20-38(37)42-29-43-39)32-27-44-47(28-32)41(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-16,18-20,25-29,35H,17,21-24H2,(H,48,49)
InChIKeyAIEHLLDNZMDKCP-UHFFFAOYSA-N
MW644.78 g/mol
LogP7.44
Rot. Bonds8

About 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid

3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid (PubChem CID 68814316) has the molecular formula C41H36N6O2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid
PubChem CID68814316
Molecular FormulaC41H36N6O2
Molecular Weight644.78 g/mol
Exact Mass644.29
IUPAC Name3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)c1
InChIInChI=1S/C41H36N6O2/c48-40(49)31-11-10-18-36(25-31)45-21-23-46(24-22-45)39-37-26-30(19-20-38(37)42-29-43-39)32-27-44-47(28-32)41(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-16,18-20,25-29,35H,17,21-24H2,(H,48,49)
InChIKeyAIEHLLDNZMDKCP-UHFFFAOYSA-N
XLogP7.44
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid (CID 68814316) is 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid?
The InChIKey is AIEHLLDNZMDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O2/c48-40(49)31-11-10-18-36(25-31)45-21-23-46(24-22-45)39-37-26-30(19-20-38(37)42-29-43-39)32-27-44-47(28-32)41(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-16,18-20,25-29,35H,17,21-24H2,(H,48,49).
What are the key properties of 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid?
3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid has a molecular weight of 644.78 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 68814316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).