7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid

C42H45F2N7O8 — CID 159203034

About 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid

7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 159203034) has the molecular formula C42H45F2N7O8 and a molecular weight of 813.86 g/mol. Its IUPAC name is 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 159203034
• Molecular Formula: C42H45F2N7O8
• Molecular Weight: 813.86 g/mol
• Exact Mass: 813.33
• IUPAC Name: 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CN1C[C@@H]2CCN(c3c(-c4ccc5ccc(C(=O)O)c(=O)n5c4)cnc4c3-c3c(F)c(F)cc(N(C)C(=O)CCC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c3C4)[C@@H]2C1
• InChI: InChI=1S/C42H45F2N7O8/c1-42(2,3)59-41(58)47-18-33(53)46-16-25(52)9-11-34(54)49(5)31-15-29(43)37(44)35-27(31)14-30-36(35)38(50-13-12-23-19-48(4)21-32(23)50)28(17-45-30)22-6-7-24-8-10-26(40(56)57)39(55)51(24)20-22/h6-8,10,15,17,20,23,32H,9,11-14,16,18-19,21H2,1-5H3,(H,46,53)(H,47,58)(H,56,57)/t23-,32+/m0/s1
• InChIKey: ZAGGYZFZMNQFJA-JPQMRUPTSA-N
• XLogP: 4.00
• TPSA: 182.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 159203034) is 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid is CN1C[C@@H]2CCN(c3c(-c4ccc5ccc(C(=O)O)c(=O)n5c4)cnc4c3-c3c(F)c(F)cc(N(C)C(=O)CCC(=O)CNC(=O)CNC(=O)OC(C)(C)C)c3C4)[C@@H]2C1.

What is the InChIKey of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is ZAGGYZFZMNQFJA-JPQMRUPTSA-N. The full InChI is InChI=1S/C42H45F2N7O8/c1-42(2,3)59-41(58)47-18-33(53)46-16-25(52)9-11-34(54)49(5)31-15-29(43)37(44)35-27(31)14-30-36(35)38(50-13-12-23-19-48(4)21-32(23)50)28(17-45-30)22-6-7-24-8-10-26(40(56)57)39(55)51(24)20-22/h6-8,10,15,17,20,23,32H,9,11-14,16,18-19,21H2,1-5H3,(H,46,53)(H,47,58)(H,56,57)/t23-,32+/m0/s1.

What are the key properties of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 813.86 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 159203034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).