[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

C30H30ClN5O3 — CID 74223687

IUPAC[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1
InChIInChI=1S/C30H30ClN5O3/c1-5-36(6-2)29-28(39-22-10-8-7-9-11-22)27(31)23-16-20(12-14-24(23)34-29)30(37,25-18-32-19-35(25)3)21-13-15-26(38-4)33-17-21/h7-19,37H,5-6H2,1-4H3
InChIKeyOBAXSFJDXZIJNI-UHFFFAOYSA-N
MW544.06 g/mol
LogP5.95
Rot. Bonds9

About [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74223687) has the molecular formula C30H30ClN5O3 and a molecular weight of 544.06 g/mol. Its IUPAC name is [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74223687
Molecular FormulaC30H30ClN5O3
Molecular Weight544.06 g/mol
Exact Mass543.20
IUPAC Name[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1
InChIInChI=1S/C30H30ClN5O3/c1-5-36(6-2)29-28(39-22-10-8-7-9-11-22)27(31)23-16-20(12-14-24(23)34-29)30(37,25-18-32-19-35(25)3)21-13-15-26(38-4)33-17-21/h7-19,37H,5-6H2,1-4H3
InChIKeyOBAXSFJDXZIJNI-UHFFFAOYSA-N
XLogP5.95
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (CID 74223687) is [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is CCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1.
What is the InChIKey of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is OBAXSFJDXZIJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3/c1-5-36(6-2)29-28(39-22-10-8-7-9-11-22)27(31)23-16-20(12-14-24(23)34-29)30(37,25-18-32-19-35(25)3)21-13-15-26(38-4)33-17-21/h7-19,37H,5-6H2,1-4H3.
What are the key properties of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 544.06 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74223687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).