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

C23H23N7O3S — CID 90077557

IUPAC2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O3S/c1-34-19-5-2-13(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)
InChIKeyFMTXLBVWUDJSQU-UHFFFAOYSA-N
MW477.55 g/mol
LogP1.54
Rot. Bonds5

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

2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide (PubChem CID 90077557) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
PubChem CID90077557
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide
SMILESCSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1
InChIInChI=1S/C23H23N7O3S/c1-34-19-5-2-13(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)
InChIKeyFMTXLBVWUDJSQU-UHFFFAOYSA-N
XLogP1.54
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide (CID 90077557) is 2-[4-[9-(6-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide is CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(CC(N)=O)CC5)c4c3n2)cn1.
What is the InChIKey of 2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
The InChIKey is FMTXLBVWUDJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-34-19-5-2-13(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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide?
2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide has a molecular weight of 477.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 90077557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).