methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate

C26H28ClN3O4 — CID 123830747

IUPACmethyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(C)cc(Cl)cc3c2=O)nc1
InChIInChI=1S/C26H28ClN3O4/c1-16-10-19(27)12-21-24(16)29-15-30(25(21)32)22(11-17-6-4-3-5-7-17)23(31)13-20-9-8-18(14-28-20)26(33)34-2/h8-10,12,14-15,17,22H,3-7,11,13H2,1-2H3
InChIKeyXDMLEMQTQCAEPU-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.86
Rot. Bonds7

About methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate

methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate (PubChem CID 123830747) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
PubChem CID123830747
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Namemethyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(C)cc(Cl)cc3c2=O)nc1
InChIInChI=1S/C26H28ClN3O4/c1-16-10-19(27)12-21-24(16)29-15-30(25(21)32)22(11-17-6-4-3-5-7-17)23(31)13-20-9-8-18(14-28-20)26(33)34-2/h8-10,12,14-15,17,22H,3-7,11,13H2,1-2H3
InChIKeyXDMLEMQTQCAEPU-UHFFFAOYSA-N
XLogP4.86
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate (CID 123830747) is methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(C)cc(Cl)cc3c2=O)nc1.
What is the InChIKey of methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
The InChIKey is XDMLEMQTQCAEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-16-10-19(27)12-21-24(16)29-15-30(25(21)32)22(11-17-6-4-3-5-7-17)23(31)13-20-9-8-18(14-28-20)26(33)34-2/h8-10,12,14-15,17,22H,3-7,11,13H2,1-2H3.
What are the key properties of methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate?
methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate is sourced from PubChem (CID 123830747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).