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

C27H30IN7O5 — CID 156813142

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

tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate (PubChem CID 156813142) has the molecular formula C27H30IN7O5 and a molecular weight of 659.49 g/mol. Its IUPAC name is tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate
• PubChem CID: 156813142
• Molecular Formula: C27H30IN7O5
• Molecular Weight: 659.49 g/mol
• Exact Mass: 659.14
• IUPAC Name: tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate
• SMILES: COC(=O)Nc1nc2c(I)nn(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4cccnc34)c2c(=O)[nH]1
• InChI: InChI=1S/C27H30IN7O5/c1-27(2,3)40-26(38)34-12-9-15(10-13-34)17-8-7-16(19-18(17)6-5-11-29-19)14-35-21-20(22(28)33-35)30-24(31-23(21)36)32-25(37)39-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H2,30,31,32,36,37)
• InChIKey: OIOGEZBWZALKCR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.49
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate (CID 156813142) is tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate.

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

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

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

The InChIKey is OIOGEZBWZALKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IN7O5/c1-27(2,3)40-26(38)34-12-9-15(10-13-34)17-8-7-16(19-18(17)6-5-11-29-19)14-35-21-20(22(28)33-35)30-24(31-23(21)36)32-25(37)39-4/h5-8,11,15H,9-10,12-14H2,1-4H3,(H2,30,31,32,36,37).

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

tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate has a molecular weight of 659.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156813142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).