5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile

C23H19N7O2S — CID 129088686

IUPAC5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESCC(=S)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(C#N)nc5)nc4c32)CC1
InChIInChI=1S/C23H19N7O2S/c1-13(33)29-8-6-16(7-9-29)30-21-17(22(31)28-23(30)32)12-26-19-5-4-18(27-20(19)21)14-2-3-15(10-24)25-11-14/h2-5,11-12,16H,6-9H2,1H3,(H,28,31,32)
InChIKeyMDNMIHAGMXDHOK-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.55
Rot. Bonds2

About 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile

5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (PubChem CID 129088686) has the molecular formula C23H19N7O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
PubChem CID129088686
Molecular FormulaC23H19N7O2S
Molecular Weight457.52 g/mol
Exact Mass457.13
IUPAC Name5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESCC(=S)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(C#N)nc5)nc4c32)CC1
InChIInChI=1S/C23H19N7O2S/c1-13(33)29-8-6-16(7-9-29)30-21-17(22(31)28-23(30)32)12-26-19-5-4-18(27-20(19)21)14-2-3-15(10-24)25-11-14/h2-5,11-12,16H,6-9H2,1H3,(H,28,31,32)
InChIKeyMDNMIHAGMXDHOK-UHFFFAOYSA-N
XLogP2.55
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (CID 129088686) is 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is CC(=S)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(C#N)nc5)nc4c32)CC1.
What is the InChIKey of 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The InChIKey is MDNMIHAGMXDHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2S/c1-13(33)29-8-6-16(7-9-29)30-21-17(22(31)28-23(30)32)12-26-19-5-4-18(27-20(19)21)14-2-3-15(10-24)25-11-14/h2-5,11-12,16H,6-9H2,1H3,(H,28,31,32).
What are the key properties of 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile has a molecular weight of 457.52 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethanethioylpiperidin-4-yl)-2,4-dioxopyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129088686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).