tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C26H44IN5O3 — CID 167264998

About tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167264998) has the molecular formula C26H44IN5O3 and a molecular weight of 601.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167264998
• Molecular Formula: C26H44IN5O3
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(I)c(N2CC[C@@H](CN3CCOCC3)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H44IN5O3/c1-19-22(27)23(28-32(19)21-8-10-30(11-9-21)24(33)35-25(2,3)4)31-12-7-20(17-26(31,5)6)18-29-13-15-34-16-14-29/h20-21H,7-18H2,1-6H3/t20-/m1/s1
• InChIKey: YOXZOIQZODDXOD-HXUWFJFHSA-N
• XLogP: 4.70
• TPSA: 63.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167264998) is tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(I)c(N2CC[C@@H](CN3CCOCC3)CC2(C)C)nn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is YOXZOIQZODDXOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H44IN5O3/c1-19-22(27)23(28-32(19)21-8-10-30(11-9-21)24(33)35-25(2,3)4)31-12-7-20(17-26(31,5)6)18-29-13-15-34-16-14-29/h20-21H,7-18H2,1-6H3/t20-/m1/s1.

What are the key properties of tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-iodo-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167264998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).