9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

C29H29N7O3 — CID 162426596

IUPAC9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCOCCN(C)c1ccc(-c2c(-c3cc(C)no3)c(=O)n(C)c3cnc4[nH]c(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C29H29N7O3/c1-17-12-24(39-33-17)27-25(18-6-8-20(9-7-18)34(2)10-11-38-5)26-21-13-22(19-14-31-35(3)16-19)32-28(21)30-15-23(26)36(4)29(27)37/h6-9,12-16H,10-11H2,1-5H3,(H,30,32)
InChIKeyISVGIEOAKICFBS-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.53
Rot. Bonds7

About 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one

9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426596) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

Compound Name9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
PubChem CID162426596
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCOCCN(C)c1ccc(-c2c(-c3cc(C)no3)c(=O)n(C)c3cnc4[nH]c(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C29H29N7O3/c1-17-12-24(39-33-17)27-25(18-6-8-20(9-7-18)34(2)10-11-38-5)26-21-13-22(19-14-31-35(3)16-19)32-28(21)30-15-23(26)36(4)29(27)37/h6-9,12-16H,10-11H2,1-5H3,(H,30,32)
InChIKeyISVGIEOAKICFBS-UHFFFAOYSA-N
XLogP4.53
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The IUPAC name of 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426596) is 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.
What is the SMILES notation for 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The canonical SMILES for 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is COCCN(C)c1ccc(-c2c(-c3cc(C)no3)c(=O)n(C)c3cnc4[nH]c(-c5cnn(C)c5)cc4c23)cc1.
What is the InChIKey of 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The InChIKey is ISVGIEOAKICFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-17-12-24(39-33-17)27-25(18-6-8-20(9-7-18)34(2)10-11-38-5)26-21-13-22(19-14-31-35(3)16-19)32-28(21)30-15-23(26)36(4)29(27)37/h6-9,12-16H,10-11H2,1-5H3,(H,30,32).
What are the key properties of 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 523.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-methoxyethyl(methyl)amino]phenyl]-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).