4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide

C37H34N6O2 — CID 56663022

IUPAC4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C37H34N6O2/c1-23-19-30(10-11-31(23)24-3-5-25(6-4-24)37(45)41-29-15-17-42(2)18-16-29)43-35(44)14-9-28-22-39-33-12-7-26(20-32(33)36(28)43)27-8-13-34(38)40-21-27/h3-14,19-22,29H,15-18H2,1-2H3,(H2,38,40)(H,41,45)
InChIKeyDGZPYPBUJVSRMZ-UHFFFAOYSA-N
MW594.72 g/mol
LogP5.98
Rot. Bonds5

About 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide

4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56663022) has the molecular formula C37H34N6O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID56663022
Molecular FormulaC37H34N6O2
Molecular Weight594.72 g/mol
Exact Mass594.27
IUPAC Name4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C37H34N6O2/c1-23-19-30(10-11-31(23)24-3-5-25(6-4-24)37(45)41-29-15-17-42(2)18-16-29)43-35(44)14-9-28-22-39-33-12-7-26(20-32(33)36(28)43)27-8-13-34(38)40-21-27/h3-14,19-22,29H,15-18H2,1-2H3,(H2,38,40)(H,41,45)
InChIKeyDGZPYPBUJVSRMZ-UHFFFAOYSA-N
XLogP5.98
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 56663022) is 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DGZPYPBUJVSRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2/c1-23-19-30(10-11-31(23)24-3-5-25(6-4-24)37(45)41-29-15-17-42(2)18-16-29)43-35(44)14-9-28-22-39-33-12-7-26(20-32(33)36(28)43)27-8-13-34(38)40-21-27/h3-14,19-22,29H,15-18H2,1-2H3,(H2,38,40)(H,41,45).
What are the key properties of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 594.72 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56663022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).