methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C30H41N7O6 — CID 122447598

About methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122447598) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• PubChem CID: 122447598
• Molecular Formula: C30H41N7O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.31
• IUPAC Name: methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• SMILES: COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)n1
• InChI: InChI=1S/C30H41N7O6/c1-30(2,3)43-29(40)31-14-7-5-6-8-15-36-19-21(18-32-36)23-10-9-11-24(33-23)27(38)34-25-20-37(22-12-16-42-17-13-22)35-26(25)28(39)41-4/h9-11,18-20,22H,5-8,12-17H2,1-4H3,(H,31,40)(H,34,38)
• InChIKey: DCTRXBTUEOTLFK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The IUPAC name of methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122447598) is methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

What is the SMILES notation for methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The canonical SMILES for methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCNC(=O)OC(C)(C)C)c2)n1.

What is the InChIKey of methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The InChIKey is DCTRXBTUEOTLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O6/c1-30(2,3)43-29(40)31-14-7-5-6-8-15-36-19-21(18-32-36)23-10-9-11-24(33-23)27(38)34-25-20-37(22-12-16-42-17-13-22)35-26(25)28(39)41-4/h9-11,18-20,22H,5-8,12-17H2,1-4H3,(H,31,40)(H,34,38).

What are the key properties of methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122447598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).