7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen

C27H258FN3O4 — CID 159118708

About 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen

7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen (PubChem CID 159118708) has the molecular formula C27H258FN3O4 and a molecular weight of 709.38 g/mol. Its IUPAC name is 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen
• PubChem CID: 159118708
• Molecular Formula: C27H258FN3O4
• Molecular Weight: 709.38 g/mol
• Exact Mass: 709.01
• IUPAC Name: 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen
• SMILES: CCOc1c(N2C[C@@H]3CC(C)C(C)(C)N[C@]3(C)[C@H]2C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H36FN3O4.111H2/c1-7-35-24-21-18(23(32)19(25(33)34)13-31(21)17-8-9-17)11-20(28)22(24)30-12-16-10-14(2)26(4,5)29-27(16,6)15(30)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h11,13-17,29H,7-10,12H2,1-6H3,(H,33,34);111*1H/t14?,15-,16+,27-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.............................................................................................................../s1
• InChIKey: KFKKMMXUJZWKLF-VJKCTOINSA-N
• XLogP: 31.87
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.38
LogP ≤ 5	31.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen?

The IUPAC name of 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen (CID 159118708) is 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen.

What is the SMILES notation for 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen?

The canonical SMILES for 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen is CCOc1c(N2C[C@@H]3CC(C)C(C)(C)N[C@]3(C)[C@H]2C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen?

The InChIKey is KFKKMMXUJZWKLF-VJKCTOINSA-N. The full InChI is InChI=1S/C27H36FN3O4.111H2/c1-7-35-24-21-18(23(32)19(25(33)34)13-31(21)17-8-9-17)11-20(28)22(24)30-12-16-10-14(2)26(4,5)29-27(16,6)15(30)3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h11,13-17,29H,7-10,12H2,1-6H3,(H,33,34);111*1H/t14?,15-,16+,27-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.............................................................................................................../s1.

What are the key properties of 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen?

7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen has a molecular weight of 709.38 g/mol, XLogP of 31.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4aS,7R,7aS)-2,2,3,7,7a-pentamethyl-1,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 159118708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).