methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate

C26H27N3O7S — CID 123594392

IUPACmethyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCO2)n2cnc3cc(S(=O)(=O)C4CC4)ccc3c2=O)nc1
InChIInChI=1S/C26H27N3O7S/c1-35-26(32)16-4-5-17(27-14-16)11-24(30)23(12-18-3-2-10-36-18)29-15-28-22-13-20(8-9-21(22)25(29)31)37(33,34)19-6-7-19/h4-5,8-9,13-15,18-19,23H,2-3,6-7,10-12H2,1H3
InChIKeyLOOFQKDRZZLYAL-UHFFFAOYSA-N
MW525.58 g/mol
LogP2.44
Rot. Bonds9

About methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate

methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate (PubChem CID 123594392) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
PubChem CID123594392
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Namemethyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(=O)C(CC2CCCO2)n2cnc3cc(S(=O)(=O)C4CC4)ccc3c2=O)nc1
InChIInChI=1S/C26H27N3O7S/c1-35-26(32)16-4-5-17(27-14-16)11-24(30)23(12-18-3-2-10-36-18)29-15-28-22-13-20(8-9-21(22)25(29)31)37(33,34)19-6-7-19/h4-5,8-9,13-15,18-19,23H,2-3,6-7,10-12H2,1H3
InChIKeyLOOFQKDRZZLYAL-UHFFFAOYSA-N
XLogP2.44
TPSA134.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate (CID 123594392) is methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C(CC2CCCO2)n2cnc3cc(S(=O)(=O)C4CC4)ccc3c2=O)nc1.
What is the InChIKey of methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate?
The InChIKey is LOOFQKDRZZLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-35-26(32)16-4-5-17(27-14-16)11-24(30)23(12-18-3-2-10-36-18)29-15-28-22-13-20(8-9-21(22)25(29)31)37(33,34)19-6-7-19/h4-5,8-9,13-15,18-19,23H,2-3,6-7,10-12H2,1H3.
What are the key properties of methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate?
methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate has a molecular weight of 525.58 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate is sourced from PubChem (CID 123594392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).