tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C33H41N7O4 — CID 123143106

About tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123143106) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 123143106
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C33H41N7O4/c1-23(41)38-14-9-24(10-15-38)22-43-30-7-6-25(18-29(30)34-5)26-8-13-35-31(19-26)37-27-20-36-40(21-27)28-11-16-39(17-12-28)32(42)44-33(2,3)4/h6-8,13,18-21,24,28H,9-12,14-17,22H2,1-4H3,(H,35,37)
• InChIKey: IARSKXYJCPJEBV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 123143106) is tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is IARSKXYJCPJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-23(41)38-14-9-24(10-15-38)22-43-30-7-6-25(18-29(30)34-5)26-8-13-35-31(19-26)37-27-20-36-40(21-27)28-11-16-39(17-12-28)32(42)44-33(2,3)4/h6-8,13,18-21,24,28H,9-12,14-17,22H2,1-4H3,(H,35,37).

What are the key properties of tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123143106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).