6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H30F2N7O7P — CID 146454624

About 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146454624) has the molecular formula C30H30F2N7O7P and a molecular weight of 669.58 g/mol. Its IUPAC name is 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146454624
• Molecular Formula: C30H30F2N7O7P
• Molecular Weight: 669.58 g/mol
• Exact Mass: 669.19
• IUPAC Name: 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c3c(N4CC[C@@H]5CN(C)C[C@@H]54)c(-c4cnc5c(c4)c(=O)c(C(=O)O)cn5C)cn(COP(=O)(O)O)c-3nc12
• InChI: InChI=1S/C30H30F2N7O7P/c1-33-20-7-19(31)24(32)22-23-26(39-5-4-14-9-36(2)12-21(14)39)17(11-38(13-46-47(43,44)45)29(23)35-25(20)22)15-6-16-27(40)18(30(41)42)10-37(3)28(16)34-8-15/h6-8,10-11,14,21,33H,4-5,9,12-13H2,1-3H3,(H,41,42)(H2,43,44,45)/t14-,21+/m1/s1
• InChIKey: BZGCVSJRJKLCCT-SZNDQCEHSA-N
• XLogP: 3.28
• TPSA: 175.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146454624) is 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c3c(N4CC[C@@H]5CN(C)C[C@@H]54)c(-c4cnc5c(c4)c(=O)c(C(=O)O)cn5C)cn(COP(=O)(O)O)c-3nc12.

What is the InChIKey of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BZGCVSJRJKLCCT-SZNDQCEHSA-N. The full InChI is InChI=1S/C30H30F2N7O7P/c1-33-20-7-19(31)24(32)22-23-26(39-5-4-14-9-36(2)12-21(14)39)17(11-38(13-46-47(43,44)45)29(23)35-25(20)22)15-6-16-27(40)18(30(41)42)10-37(3)28(16)34-8-15/h6-8,10-11,14,21,33H,4-5,9,12-13H2,1-3H3,(H,41,42)(H2,43,44,45)/t14-,21+/m1/s1.

What are the key properties of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 669.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-1-(phosphonooxymethyl)pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146454624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).