2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide

C27H35N5O4S — CID 166483734

About 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide

2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide (PubChem CID 166483734) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide.

Molecular Properties

• Compound Name: 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide
• PubChem CID: 166483734
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide
• SMILES: C=S1(=O)CCCC1.COc1ncc(C(C)N)c2cc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)ncc12
• InChI: InChI=1S/C22H25N5O3.C5H10OS/c1-11-19-13(21(28)30-22(11,3)4)6-7-17(27-19)26-18-8-14-15(12(2)23)9-25-20(29-5)16(14)10-24-18;1-7(6)4-2-3-5-7/h6-12H,23H2,1-5H3,(H,24,26,27);1-5H2
• InChIKey: YOQUSQKIQUOSAG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide?

The IUPAC name of 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide (CID 166483734) is 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide.

What is the SMILES notation for 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide?

The canonical SMILES for 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide is C=S1(=O)CCCC1.COc1ncc(C(C)N)c2cc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)ncc12.

What is the InChIKey of 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide?

The InChIKey is YOQUSQKIQUOSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C5H10OS/c1-11-19-13(21(28)30-22(11,3)4)6-7-17(27-19)26-18-8-14-15(12(2)23)9-25-20(29-5)16(14)10-24-18;1-7(6)4-2-3-5-7/h6-12H,23H2,1-5H3,(H,24,26,27);1-5H2.

What are the key properties of 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide?

2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide has a molecular weight of 525.68 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide is sourced from PubChem (CID 166483734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).