4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid

C23H22IN7O5 — CID 175315161

About 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid

4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid (PubChem CID 175315161) has the molecular formula C23H22IN7O5 and a molecular weight of 603.38 g/mol. Its IUPAC name is 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid
• PubChem CID: 175315161
• Molecular Formula: C23H22IN7O5
• Molecular Weight: 603.38 g/mol
• Exact Mass: 603.07
• IUPAC Name: 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid
• SMILES: COC(=O)Nc1nc2c(I)nn(Cc3ccc(C4CCN(C(=O)O)CC4)c4cccnc34)c2c(=O)[nH]1
• InChI: InChI=1S/C23H22IN7O5/c1-36-22(33)28-21-26-17-18(20(32)27-21)31(29-19(17)24)11-13-4-5-14(15-3-2-8-25-16(13)15)12-6-9-30(10-7-12)23(34)35/h2-5,8,12H,6-7,9-11H2,1H3,(H,34,35)(H2,26,27,28,32,33)
• InChIKey: VHYJKGGPMCAAOG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.38
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid (CID 175315161) is 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid is COC(=O)Nc1nc2c(I)nn(Cc3ccc(C4CCN(C(=O)O)CC4)c4cccnc34)c2c(=O)[nH]1.

What is the InChIKey of 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid?

The InChIKey is VHYJKGGPMCAAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN7O5/c1-36-22(33)28-21-26-17-18(20(32)27-21)31(29-19(17)24)11-13-4-5-14(15-3-2-8-25-16(13)15)12-6-9-30(10-7-12)23(34)35/h2-5,8,12H,6-7,9-11H2,1H3,(H,34,35)(H2,26,27,28,32,33).

What are the key properties of 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid?

4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 603.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175315161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).