3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol

C40H38Cl2F2N9O3+ — CID 123336990

About 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol

3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol (PubChem CID 123336990) has the molecular formula C40H38Cl2F2N9O3+ and a molecular weight of 801.71 g/mol. Its IUPAC name is 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol.

Molecular Properties

• Compound Name: 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol
• PubChem CID: 123336990
• Molecular Formula: C40H38Cl2F2N9O3+
• Molecular Weight: 801.71 g/mol
• Exact Mass: 800.24
• IUPAC Name: 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol
• SMILES: CC(Oc1cc(-c2cn3c(n2)CNCC3)c[n+](-c2cc(F)cc(C(C)Oc3cc(-c4cnc5c(c4)C(O)CNC5)cnc3N)c2F)c1N)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C40H37Cl2F2N9O3/c1-20(27-10-25(41)3-4-30(27)42)56-36-9-24(32-19-52-6-5-47-17-37(52)51-32)18-53(40(36)46)33-12-26(43)11-28(38(33)44)21(2)55-35-8-23(14-50-39(35)45)22-7-29-31(49-13-22)15-48-16-34(29)54/h3-4,7-14,18-21,34,46-48,54H,5-6,15-17H2,1-2H3,(H2,45,50)/p+1
• InChIKey: GRNCFDXKRZKDKI-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 162.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol?

The IUPAC name of 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol (CID 123336990) is 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol.

What is the SMILES notation for 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol?

The canonical SMILES for 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol is CC(Oc1cc(-c2cn3c(n2)CNCC3)c[n+](-c2cc(F)cc(C(C)Oc3cc(-c4cnc5c(c4)C(O)CNC5)cnc3N)c2F)c1N)c1cc(Cl)ccc1Cl.

What is the InChIKey of 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol?

The InChIKey is GRNCFDXKRZKDKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H37Cl2F2N9O3/c1-20(27-10-25(41)3-4-30(27)42)56-36-9-24(32-19-52-6-5-47-17-37(52)51-32)18-53(40(36)46)33-12-26(43)11-28(38(33)44)21(2)55-35-8-23(14-50-39(35)45)22-7-29-31(49-13-22)15-48-16-34(29)54/h3-4,7-14,18-21,34,46-48,54H,5-6,15-17H2,1-2H3,(H2,45,50)/p+1.

What are the key properties of 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol?

3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol has a molecular weight of 801.71 g/mol, XLogP of 6.55, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-5-[1-[3-[2-amino-3-[1-(2,5-dichlorophenyl)ethoxy]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)pyridin-1-ium-1-yl]-2,5-difluorophenyl]ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,7-naphthyridin-5-ol is sourced from PubChem (CID 123336990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).