methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate

C26H29N3O6S — CID 123347575

IUPACmethyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(S(C)(=O)=O)ccc3c2=O)nc1
InChIInChI=1S/C26H29N3O6S/c1-35-26(32)18-8-9-19(27-15-18)13-24(30)23(12-17-6-4-3-5-7-17)29-16-28-22-14-20(36(2,33)34)10-11-21(22)25(29)31/h8-11,14-17,23H,3-7,12-13H2,1-2H3
InChIKeyVAWYWVYGWHJJCQ-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.30
Rot. Bonds8

About methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate

methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate (PubChem CID 123347575) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
PubChem CID123347575
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Namemethyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(S(C)(=O)=O)ccc3c2=O)nc1
InChIInChI=1S/C26H29N3O6S/c1-35-26(32)18-8-9-19(27-15-18)13-24(30)23(12-17-6-4-3-5-7-17)29-16-28-22-14-20(36(2,33)34)10-11-21(22)25(29)31/h8-11,14-17,23H,3-7,12-13H2,1-2H3
InChIKeyVAWYWVYGWHJJCQ-UHFFFAOYSA-N
XLogP3.30
TPSA125.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
CID 123594392
methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
CID 123830747
6-[(3S)-4-cyclohexyl-3-(6-ethyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxamide
CID 123521465
methyl 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoate
CID 58967469
3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
CID 123824341
7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123234551
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123725788
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one
CID 123897932
7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123173973
N-(5-chloro-2-pyridinyl)-3-cyclohexyl-2-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)propanamide
CID 24744219
3-[(2S)-1-cyclopentyl-4-(5-methyl-2-pyridinyl)-3-oxobutan-2-yl]-6-methylpyrimidin-4-one
CID 58284079
6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid
CID 123735312

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate (CID 123347575) is methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3cc(S(C)(=O)=O)ccc3c2=O)nc1.
What is the InChIKey of methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
The InChIKey is VAWYWVYGWHJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-35-26(32)18-8-9-19(27-15-18)13-24(30)23(12-17-6-4-3-5-7-17)29-16-28-22-14-20(36(2,33)34)10-11-21(22)25(29)31/h8-11,14-17,23H,3-7,12-13H2,1-2H3.
What are the key properties of methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate?
methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate is sourced from PubChem (CID 123347575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).