5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

C22H31Cl2N5O5 — CID 166870530

About 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 166870530) has the molecular formula C22H31Cl2N5O5 and a molecular weight of 516.43 g/mol. Its IUPAC name is 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 166870530
• Molecular Formula: C22H31Cl2N5O5
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.17
• IUPAC Name: 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CN1C[C@@H]2C(Nc3nc(Cl)c(Cl)c(OC[C@H]4CN(C(=O)OC(C)(C)C)CCN4)c3C(=O)O)[C@@H]2C1
• InChI: InChI=1S/C22H31Cl2N5O5/c1-22(2,3)34-21(32)29-6-5-25-11(7-29)10-33-17-14(20(30)31)19(27-18(24)15(17)23)26-16-12-8-28(4)9-13(12)16/h11-13,16,25H,5-10H2,1-4H3,(H,26,27)(H,30,31)/t11-,12-,13+,16?/m1/s1
• InChIKey: JKNSBBDWDRNLAK-ABUXHAGHSA-N
• XLogP: 2.65
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 166870530) is 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is CN1C[C@@H]2C(Nc3nc(Cl)c(Cl)c(OC[C@H]4CN(C(=O)OC(C)(C)C)CCN4)c3C(=O)O)[C@@H]2C1.

What is the InChIKey of 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is JKNSBBDWDRNLAK-ABUXHAGHSA-N. The full InChI is InChI=1S/C22H31Cl2N5O5/c1-22(2,3)34-21(32)29-6-5-25-11(7-29)10-33-17-14(20(30)31)19(27-18(24)15(17)23)26-16-12-8-28(4)9-13(12)16/h11-13,16,25H,5-10H2,1-4H3,(H,26,27)(H,30,31)/t11-,12-,13+,16?/m1/s1.

What are the key properties of 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?

5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 516.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 166870530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).