(6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C12H16IN3O4 — CID 124745636

About (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 124745636) has the molecular formula C12H16IN3O4 and a molecular weight of 393.18 g/mol. Its IUPAC name is (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 124745636
• Molecular Formula: C12H16IN3O4
• Molecular Weight: 393.18 g/mol
• Exact Mass: 393.02
• IUPAC Name: (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1Cc2[nH]c(I)nc2C[C@H]1C(=O)O
• InChI: InChI=1S/C12H16IN3O4/c1-12(2,3)20-11(19)16-5-7-6(14-10(13)15-7)4-8(16)9(17)18/h8H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t8-/m0/s1
• InChIKey: HFHYPRGDIWDXFP-QMMMGPOBSA-N
• XLogP: 1.76
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.18
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 124745636) is (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CC(C)(C)OC(=O)N1Cc2[nH]c(I)nc2C[C@H]1C(=O)O.

What is the InChIKey of (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is HFHYPRGDIWDXFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16IN3O4/c1-12(2,3)20-11(19)16-5-7-6(14-10(13)15-7)4-8(16)9(17)18/h8H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t8-/m0/s1.

What are the key properties of (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?

(6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 393.18 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 124745636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).