cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane

C26H37CsN4O4S — CID 155723921

About cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane

cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane (PubChem CID 155723921) has the molecular formula C26H37CsN4O4S and a molecular weight of 634.58 g/mol. Its IUPAC name is cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane.

Molecular Properties

• Compound Name: cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane
• PubChem CID: 155723921
• Molecular Formula: C26H37CsN4O4S
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.16
• IUPAC Name: cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane
• SMILES: COC1CC(N(C)c2ccc3c(=O)c4ccc(C)c(N(C)C)c4n(CC(=O)O)c3n2)C1.CSC.[CH3-].[Cs+]
• InChI: InChI=1S/C23H28N4O4.C2H6S.CH3.Cs/c1-13-6-7-16-21(20(13)25(2)3)27(12-19(28)29)23-17(22(16)30)8-9-18(24-23)26(4)14-10-15(11-14)31-5;1-3-2;;/h6-9,14-15H,10-12H2,1-5H3,(H,28,29);1-2H3;1H3;/q;;-1;+1
• InChIKey: CRNLMFAIMRIWFD-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane?

The IUPAC name of cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane (CID 155723921) is cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane.

What is the SMILES notation for cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane?

The canonical SMILES for cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane is COC1CC(N(C)c2ccc3c(=O)c4ccc(C)c(N(C)C)c4n(CC(=O)O)c3n2)C1.CSC.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane?

The InChIKey is CRNLMFAIMRIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.C2H6S.CH3.Cs/c1-13-6-7-16-21(20(13)25(2)3)27(12-19(28)29)23-17(22(16)30)8-9-18(24-23)26(4)14-10-15(11-14)31-5;1-3-2;;/h6-9,14-15H,10-12H2,1-5H3,(H,28,29);1-2H3;1H3;/q;;-1;+1.

What are the key properties of cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane?

cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane has a molecular weight of 634.58 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane is sourced from PubChem (CID 155723921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).