1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate

C33H32F2N6O5 — CID 146454709

About 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate

1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 146454709) has the molecular formula C33H32F2N6O5 and a molecular weight of 630.65 g/mol. Its IUPAC name is 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 146454709
• Molecular Formula: C33H32F2N6O5
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.24
• IUPAC Name: 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)OC(C)OC(C)=O)c(=O)n4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12
• InChI: InChI=1S/C33H32F2N6O5/c1-16(42)45-17(2)46-33(44)21-8-7-20-6-5-18(14-41(20)32(21)43)22-12-37-31-27(26-28(35)23(34)11-24(36-3)29(26)38-31)30(22)40-10-9-19-13-39(4)15-25(19)40/h5-8,11-12,14,17,19,25,36H,9-10,13,15H2,1-4H3,(H,37,38)/t17?,19-,25+/m0/s1
• InChIKey: XLHRTWGGDBNGMZ-DNGAFLCXSA-N
• XLogP: 4.52
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate (CID 146454709) is 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)OC(C)OC(C)=O)c(=O)n4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12.

What is the InChIKey of 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is XLHRTWGGDBNGMZ-DNGAFLCXSA-N. The full InChI is InChI=1S/C33H32F2N6O5/c1-16(42)45-17(2)46-33(44)21-8-7-20-6-5-18(14-41(20)32(21)43)22-12-37-31-27(26-28(35)23(34)11-24(36-3)29(26)38-31)30(22)40-10-9-19-13-39(4)15-25(19)40/h5-8,11-12,14,17,19,25,36H,9-10,13,15H2,1-4H3,(H,37,38)/t17?,19-,25+/m0/s1.

What are the key properties of 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 630.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 146454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).