4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid

C25H26N4O4 — CID 71695582

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C
InChIInChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKeyQUTQSJXZMOFFDU-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.65
Rot. Bonds5

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid (PubChem CID 71695582) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
PubChem CID71695582
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C
InChIInChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKeyQUTQSJXZMOFFDU-UHFFFAOYSA-N
XLogP5.65
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid (CID 71695582) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid is COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is QUTQSJXZMOFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31).
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 71695582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).