benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate

C24H25N3O7 — CID 146356951

IUPACbenzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate
SMILESCOc1cc2nc(C)n([C@@]3(C(=O)OCc4ccccc4)CCC(=O)NC3O)c(=O)c2cc1OC
InChIInChI=1S/C24H25N3O7/c1-14-25-17-12-19(33-3)18(32-2)11-16(17)21(29)27(14)24(10-9-20(28)26-22(24)30)23(31)34-13-15-7-5-4-6-8-15/h4-8,11-12,22,30H,9-10,13H2,1-3H3,(H,26,28)/t22?,24-/m0/s1
InChIKeyAMTLVUJESRMCJB-GITCGBDTSA-N
MW467.48 g/mol
LogP1.39
Rot. Bonds6

About benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate

benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate (PubChem CID 146356951) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate
PubChem CID146356951
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Namebenzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate
SMILESCOc1cc2nc(C)n([C@@]3(C(=O)OCc4ccccc4)CCC(=O)NC3O)c(=O)c2cc1OC
InChIInChI=1S/C24H25N3O7/c1-14-25-17-12-19(33-3)18(32-2)11-16(17)21(29)27(14)24(10-9-20(28)26-22(24)30)23(31)34-13-15-7-5-4-6-8-15/h4-8,11-12,22,30H,9-10,13H2,1-3H3,(H,26,28)/t22?,24-/m0/s1
InChIKeyAMTLVUJESRMCJB-GITCGBDTSA-N
XLogP1.39
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate?
The IUPAC name of benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate (CID 146356951) is benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate is COc1cc2nc(C)n([C@@]3(C(=O)OCc4ccccc4)CCC(=O)NC3O)c(=O)c2cc1OC.
What is the InChIKey of benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate?
The InChIKey is AMTLVUJESRMCJB-GITCGBDTSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-14-25-17-12-19(33-3)18(32-2)11-16(17)21(29)27(14)24(10-9-20(28)26-22(24)30)23(31)34-13-15-7-5-4-6-8-15/h4-8,11-12,22,30H,9-10,13H2,1-3H3,(H,26,28)/t22?,24-/m0/s1.
What are the key properties of benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate?
benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-2-hydroxy-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 146356951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).