7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

C30H28F2N6O4 — CID 166680765

About 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 166680765) has the molecular formula C30H28F2N6O4 and a molecular weight of 574.59 g/mol. Its IUPAC name is 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 166680765
• Molecular Formula: C30H28F2N6O4
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC4OCC(N(C)C)C4C3)c12
• InChI: InChI=1S/C30H28F2N6O4/c1-33-20-8-19(31)25(32)23-24-27(37-11-18-21(36(2)3)13-42-22(18)12-37)17(9-34-28(24)35-26(20)23)14-4-5-15-6-7-16(30(40)41)29(39)38(15)10-14/h4-10,18,21-22,33H,11-13H2,1-3H3,(H,34,35)(H,40,41)
• InChIKey: JCLZIHKAJYAOJE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 115.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 166680765) is 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC4OCC(N(C)C)C4C3)c12.

What is the InChIKey of 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is JCLZIHKAJYAOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-33-20-8-19(31)25(32)23-24-27(37-11-18-21(36(2)3)13-42-22(18)12-37)17(9-34-28(24)35-26(20)23)14-4-5-15-6-7-16(30(40)41)29(39)38(15)10-14/h4-10,18,21-22,33H,11-13H2,1-3H3,(H,34,35)(H,40,41).

What are the key properties of 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(dimethylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 166680765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).