4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide

C39H34N6O2 — CID 56669908

IUPAC4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C39H34N6O2/c1-24-19-32(9-10-33(24)25-3-5-26(6-4-25)39(47)43-31-14-17-44(2)18-15-31)45-36(46)12-8-29-22-41-35-11-7-27(21-34(35)37(29)45)30-20-28-13-16-40-38(28)42-23-30/h3-13,16,19-23,31H,14-15,17-18H2,1-2H3,(H,40,42)(H,43,47)
InChIKeyMZOSYRNVTPEWRZ-UHFFFAOYSA-N
MW618.74 g/mol
LogP6.88
Rot. Bonds5

About 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide

4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56669908) has the molecular formula C39H34N6O2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID56669908
Molecular FormulaC39H34N6O2
Molecular Weight618.74 g/mol
Exact Mass618.27
IUPAC Name4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C39H34N6O2/c1-24-19-32(9-10-33(24)25-3-5-26(6-4-25)39(47)43-31-14-17-44(2)18-15-31)45-36(46)12-8-29-22-41-35-11-7-27(21-34(35)37(29)45)30-20-28-13-16-40-38(28)42-23-30/h3-13,16,19-23,31H,14-15,17-18H2,1-2H3,(H,40,42)(H,43,47)
InChIKeyMZOSYRNVTPEWRZ-UHFFFAOYSA-N
XLogP6.88
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 56669908) is 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MZOSYRNVTPEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N6O2/c1-24-19-32(9-10-33(24)25-3-5-26(6-4-25)39(47)43-31-14-17-44(2)18-15-31)45-36(46)12-8-29-22-41-35-11-7-27(21-34(35)37(29)45)30-20-28-13-16-40-38(28)42-23-30/h3-13,16,19-23,31H,14-15,17-18H2,1-2H3,(H,40,42)(H,43,47).
What are the key properties of 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 618.74 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56669908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).