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

C34H26N8O4 — CID 169429052

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
SMILESCc1cc(-c2c(-c3ccc(C(=O)Nc4ccc5oc(C)nc5c4)cc3)c3c4cc(-c5cnn(C)c5)nc-4[nH]cc3n(C)c2=O)on1
InChIInChI=1S/C34H26N8O4/c1-17-11-28(46-40-17)31-29(19-5-7-20(8-6-19)33(43)38-22-9-10-27-25(12-22)37-18(2)45-27)30-23-13-24(21-14-36-41(3)16-21)39-32(23)35-15-26(30)42(4)34(31)44/h5-16H,1-4H3,(H,35,39)(H,38,43)
InChIKeyPSENYTDCLNYEIV-UHFFFAOYSA-N
MW610.63 g/mol
LogP6.10
Rot. Bonds5

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

N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide (PubChem CID 169429052) has the molecular formula C34H26N8O4 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
PubChem CID169429052
Molecular FormulaC34H26N8O4
Molecular Weight610.63 g/mol
Exact Mass610.21
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide
SMILESCc1cc(-c2c(-c3ccc(C(=O)Nc4ccc5oc(C)nc5c4)cc3)c3c4cc(-c5cnn(C)c5)nc-4[nH]cc3n(C)c2=O)on1
InChIInChI=1S/C34H26N8O4/c1-17-11-28(46-40-17)31-29(19-5-7-20(8-6-19)33(43)38-22-9-10-27-25(12-22)37-18(2)45-27)30-23-13-24(21-14-36-41(3)16-21)39-32(23)35-15-26(30)42(4)34(31)44/h5-16H,1-4H3,(H,35,39)(H,38,43)
InChIKeyPSENYTDCLNYEIV-UHFFFAOYSA-N
XLogP6.10
TPSA149.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide (CID 169429052) is N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide is Cc1cc(-c2c(-c3ccc(C(=O)Nc4ccc5oc(C)nc5c4)cc3)c3c4cc(-c5cnn(C)c5)nc-4[nH]cc3n(C)c2=O)on1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
The InChIKey is PSENYTDCLNYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N8O4/c1-17-11-28(46-40-17)31-29(19-5-7-20(8-6-19)33(43)38-22-9-10-27-25(12-22)37-18(2)45-27)30-23-13-24(21-14-36-41(3)16-21)39-32(23)35-15-26(30)42(4)34(31)44/h5-16H,1-4H3,(H,35,39)(H,38,43).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide has a molecular weight of 610.63 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-4-[6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-7-oxo-4H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl]benzamide is sourced from PubChem (CID 169429052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).