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

C31H31N7O3 — CID 162426580

IUPAC6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(-c3ccc(CNC4CCCOC4)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C31H31N7O3/c1-18-11-26(41-36-18)29-27(20-8-6-19(7-9-20)13-32-22-5-4-10-40-17-22)28-23-12-24(21-14-34-37(2)16-21)35-30(23)33-15-25(28)38(3)31(29)39/h6-9,11-12,14-16,22,32H,4-5,10,13,17H2,1-3H3,(H,33,35)
InChIKeyYKEVZCSQTALXDU-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.71
Rot. Bonds6

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

6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426580) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

Compound Name6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
PubChem CID162426580
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(-c3ccc(CNC4CCCOC4)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1
InChIInChI=1S/C31H31N7O3/c1-18-11-26(41-36-18)29-27(20-8-6-19(7-9-20)13-32-22-5-4-10-40-17-22)28-23-12-24(21-14-34-37(2)16-21)35-30(23)33-15-25(28)38(3)31(29)39/h6-9,11-12,14-16,22,32H,4-5,10,13,17H2,1-3H3,(H,33,35)
InChIKeyYKEVZCSQTALXDU-UHFFFAOYSA-N
XLogP4.71
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The IUPAC name of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426580) is 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one.
What is the SMILES notation for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The canonical SMILES for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is Cc1cc(-c2c(-c3ccc(CNC4CCCOC4)cc3)c3c4cc(-c5cnn(C)c5)[nH]c4ncc3n(C)c2=O)on1.
What is the InChIKey of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The InChIKey is YKEVZCSQTALXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-18-11-26(41-36-18)29-27(20-8-6-19(7-9-20)13-32-22-5-4-10-40-17-22)28-23-12-24(21-14-34-37(2)16-21)35-30(23)33-15-25(28)38(3)31(29)39/h6-9,11-12,14-16,22,32H,4-5,10,13,17H2,1-3H3,(H,33,35).
What are the key properties of 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one?
6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 549.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-2-(1-methylpyrazol-4-yl)-9-[4-[(oxan-3-ylamino)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).