N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide

C28H25N7O4 — CID 162426669

IUPACN-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
SMILESCc1cc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C28H25N7O4/c1-15-10-22(39-33-15)25-23(16-4-6-17(7-5-16)27(37)29-8-9-36)24-19-11-20(18-12-31-34(2)14-18)32-26(19)30-13-21(24)35(3)28(25)38/h4-7,10-14,36H,8-9H2,1-3H3,(H,29,37)(H,30,32)
InChIKeyGZYSCLBVYBUNHS-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.17
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide

N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide (PubChem CID 162426669) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
PubChem CID162426669
Molecular FormulaC28H25N7O4
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC NameN-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
SMILESCc1cc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C28H25N7O4/c1-15-10-22(39-33-15)25-23(16-4-6-17(7-5-16)27(37)29-8-9-36)24-19-11-20(18-12-31-34(2)14-18)32-26(19)30-13-21(24)35(3)28(25)38/h4-7,10-14,36H,8-9H2,1-3H3,(H,29,37)(H,30,32)
InChIKeyGZYSCLBVYBUNHS-UHFFFAOYSA-N
XLogP3.17
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide (CID 162426669) is N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide is Cc1cc(-c2c(-c3ccc(C(=O)NCCO)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The InChIKey is GZYSCLBVYBUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-15-10-22(39-33-15)25-23(16-4-6-17(7-5-16)27(37)29-8-9-36)24-19-11-20(18-12-31-34(2)14-18)32-26(19)30-13-21(24)35(3)28(25)38/h4-7,10-14,36H,8-9H2,1-3H3,(H,29,37)(H,30,32).
What are the key properties of N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide has a molecular weight of 523.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide is sourced from PubChem (CID 162426669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).