[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol

C32H24Cl2N4O2 — CID 74220749

IUPAC[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol
SMILESCOc1ccc(C(O)(c2cccnc2)c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)cc1
InChIInChI=1S/C32H24Cl2N4O2/c1-40-26-12-7-22(8-13-26)32(39,24-4-2-15-35-20-24)23-9-14-29-27(19-23)30(33)28(31(34)37-29)18-21-5-10-25(11-6-21)38-17-3-16-36-38/h2-17,19-20,39H,18H2,1H3
InChIKeyDRTOSBOXBLMTTF-UHFFFAOYSA-N
MW567.48 g/mol
LogP7.01
Rot. Bonds7

About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol (PubChem CID 74220749) has the molecular formula C32H24Cl2N4O2 and a molecular weight of 567.48 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol
PubChem CID74220749
Molecular FormulaC32H24Cl2N4O2
Molecular Weight567.48 g/mol
Exact Mass566.13
IUPAC Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol
SMILESCOc1ccc(C(O)(c2cccnc2)c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)cc1
InChIInChI=1S/C32H24Cl2N4O2/c1-40-26-12-7-22(8-13-26)32(39,24-4-2-15-35-20-24)23-9-14-29-27(19-23)30(33)28(31(34)37-29)18-21-5-10-25(11-6-21)38-17-3-16-36-38/h2-17,19-20,39H,18H2,1H3
InChIKeyDRTOSBOXBLMTTF-UHFFFAOYSA-N
XLogP7.01
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol (CID 74220749) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol is COc1ccc(C(O)(c2cccnc2)c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)cc1.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol?
The InChIKey is DRTOSBOXBLMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4O2/c1-40-26-12-7-22(8-13-26)32(39,24-4-2-15-35-20-24)23-9-14-29-27(19-23)30(33)28(31(34)37-29)18-21-5-10-25(11-6-21)38-17-3-16-36-38/h2-17,19-20,39H,18H2,1H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol has a molecular weight of 567.48 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-methoxyphenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 74220749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).