2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide

C23H23N7O5S — CID 90077553

IUPAC2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O5S/c1-36(34,35)19-5-2-13(10-26-19)16-3-4-17-20(27-16)21-15(11-25-17)22(32)28-23(33)30(21)14-6-8-29(9-7-14)12-18(24)31/h2-5,10-11,14H,6-9,12H2,1H3,(H2,24,31)(H,28,32,33)
InChIKeyZYGLTHSBXDZIDN-UHFFFAOYSA-N
MW509.55 g/mol
LogP0.22
Rot. Bonds5

About 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide

2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide (PubChem CID 90077553) has the molecular formula C23H23N7O5S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
PubChem CID90077553
Molecular FormulaC23H23N7O5S
Molecular Weight509.55 g/mol
Exact Mass509.15
IUPAC Name2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O5S/c1-36(34,35)19-5-2-13(10-26-19)16-3-4-17-20(27-16)21-15(11-25-17)22(32)28-23(33)30(21)14-6-8-29(9-7-14)12-18(24)31/h2-5,10-11,14H,6-9,12H2,1H3,(H2,24,31)(H,28,32,33)
InChIKeyZYGLTHSBXDZIDN-UHFFFAOYSA-N
XLogP0.22
TPSA174.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide (CID 90077553) is 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1.
What is the InChIKey of 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
The InChIKey is ZYGLTHSBXDZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5S/c1-36(34,35)19-5-2-13(10-26-19)16-3-4-17-20(27-16)21-15(11-25-17)22(32)28-23(33)30(21)14-6-8-29(9-7-14)12-18(24)31/h2-5,10-11,14H,6-9,12H2,1H3,(H2,24,31)(H,28,32,33).
What are the key properties of 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide has a molecular weight of 509.55 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 90077553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).