2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid

C27H26N6O4S — CID 11948474

IUPAC2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(N(CC(=O)O)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C27H26N6O4S/c1-37-25-7-5-20-27(30-25)22(8-9-28-20)33-13-17-11-18(3-4-19(17)31-33)32(14-26(35)36)12-16-2-6-23-21(10-16)29-24(34)15-38-23/h2,5-10,13,18H,3-4,11-12,14-15H2,1H3,(H,29,34)(H,35,36)
InChIKeyRDWOMZLWGGIUSY-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.31
Rot. Bonds7

About 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid

2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid (PubChem CID 11948474) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid
PubChem CID11948474
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(N(CC(=O)O)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1
InChIInChI=1S/C27H26N6O4S/c1-37-25-7-5-20-27(30-25)22(8-9-28-20)33-13-17-11-18(3-4-19(17)31-33)32(14-26(35)36)12-16-2-6-23-21(10-16)29-24(34)15-38-23/h2,5-10,13,18H,3-4,11-12,14-15H2,1H3,(H,29,34)(H,35,36)
InChIKeyRDWOMZLWGGIUSY-UHFFFAOYSA-N
XLogP3.31
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid (CID 11948474) is 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid is COc1ccc2nccc(-n3cc4c(n3)CCC(N(CC(=O)O)Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1.
What is the InChIKey of 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid?
The InChIKey is RDWOMZLWGGIUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-37-25-7-5-20-27(30-25)22(8-9-28-20)33-13-17-11-18(3-4-19(17)31-33)32(14-26(35)36)12-16-2-6-23-21(10-16)29-24(34)15-38-23/h2,5-10,13,18H,3-4,11-12,14-15H2,1H3,(H,29,34)(H,35,36).
What are the key properties of 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid?
2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid has a molecular weight of 530.61 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]amino]acetic acid is sourced from PubChem (CID 11948474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).