4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid

C23H24N2O5 — CID 135362903

IUPAC4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C23H24N2O5/c1-13-14(2)21-18(10-17(13)9-15-3-5-16(6-4-15)23(28)29)22(27)25(12-24-21)19-7-8-30-11-20(19)26/h3-6,10,12,19-20,26H,7-9,11H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyLBBIIOPYSNTDPO-PMACEKPBSA-N
MW408.45 g/mol
LogP2.62
Rot. Bonds4

About 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid

4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid (PubChem CID 135362903) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
PubChem CID135362903
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
SMILESCc1c(Cc2ccc(C(=O)O)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C
InChIInChI=1S/C23H24N2O5/c1-13-14(2)21-18(10-17(13)9-15-3-5-16(6-4-15)23(28)29)22(27)25(12-24-21)19-7-8-30-11-20(19)26/h3-6,10,12,19-20,26H,7-9,11H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyLBBIIOPYSNTDPO-PMACEKPBSA-N
XLogP2.62
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid (CID 135362903) is 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid is Cc1c(Cc2ccc(C(=O)O)cc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)cnc2c1C.
What is the InChIKey of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid?
The InChIKey is LBBIIOPYSNTDPO-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-13-14(2)21-18(10-17(13)9-15-3-5-16(6-4-15)23(28)29)22(27)25(12-24-21)19-7-8-30-11-20(19)26/h3-6,10,12,19-20,26H,7-9,11H2,1-2H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid?
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid has a molecular weight of 408.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 135362903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).