7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid

C27H35N3O12P2 — CID 146430289

About 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid

7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid (PubChem CID 146430289) has the molecular formula C27H35N3O12P2 and a molecular weight of 655.53 g/mol. Its IUPAC name is 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid
• PubChem CID: 146430289
• Molecular Formula: C27H35N3O12P2
• Molecular Weight: 655.53 g/mol
• Exact Mass: 655.17
• IUPAC Name: 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid
• SMILES: C=C(C)c1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1CC2CCCN(C(=O)OC(C)(P(=O)(O)O)P(=O)(O)O)[C@H]2C1
• InChI: InChI=1S/C27H35N3O12P2/c1-14(2)17-10-18-22(30(16-7-8-16)12-19(23(18)31)25(32)33)24(41-4)21(17)28-11-15-6-5-9-29(20(15)13-28)26(34)42-27(3,43(35,36)37)44(38,39)40/h10,12,15-16,20H,1,5-9,11,13H2,2-4H3,(H,32,33)(H2,35,36,37)(H2,38,39,40)/t15?,20-/m0/s1
• InChIKey: ZETMCXOOQYEAEG-MBABXSBOSA-N
• XLogP: 3.14
• TPSA: 216.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid?

The IUPAC name of 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid (CID 146430289) is 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid is C=C(C)c1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1CC2CCCN(C(=O)OC(C)(P(=O)(O)O)P(=O)(O)O)[C@H]2C1.

What is the InChIKey of 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid?

The InChIKey is ZETMCXOOQYEAEG-MBABXSBOSA-N. The full InChI is InChI=1S/C27H35N3O12P2/c1-14(2)17-10-18-22(30(16-7-8-16)12-19(23(18)31)25(32)33)24(41-4)21(17)28-11-15-6-5-9-29(20(15)13-28)26(34)42-27(3,43(35,36)37)44(38,39)40/h10,12,15-16,20H,1,5-9,11,13H2,2-4H3,(H,32,33)(H2,35,36,37)(H2,38,39,40)/t15?,20-/m0/s1.

What are the key properties of 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid?

7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid has a molecular weight of 655.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(7aR)-1-(1,1-diphosphonoethoxycarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-methoxy-4-oxo-6-prop-1-en-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 146430289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).