3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C29H35ClIN7O3 — CID 170433318

About 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170433318) has the molecular formula C29H35ClIN7O3 and a molecular weight of 692.00 g/mol. Its IUPAC name is 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170433318
• Molecular Formula: C29H35ClIN7O3
• Molecular Weight: 692.00 g/mol
• Exact Mass: 691.15
• IUPAC Name: 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(c5cc(I)c(Cl)cn5)CC4CO)CC3)c21
• InChI: InChI=1S/C29H35ClIN7O3/c1-35-28-20(27(34-35)21-5-6-26(40)33-29(21)41)3-2-4-24(28)36-9-7-18(8-10-36)15-37-11-12-38(16-19(37)17-39)25-13-23(31)22(30)14-32-25/h2-4,13-14,18-19,21,39H,5-12,15-17H2,1H3,(H,33,40,41)
• InChIKey: SHKHNICITJMXLV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.00
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170433318) is 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(c5cc(I)c(Cl)cn5)CC4CO)CC3)c21.

What is the InChIKey of 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is SHKHNICITJMXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClIN7O3/c1-35-28-20(27(34-35)21-5-6-26(40)33-29(21)41)3-2-4-24(28)36-9-7-18(8-10-36)15-37-11-12-38(16-19(37)17-39)25-13-23(31)22(30)14-32-25/h2-4,13-14,18-19,21,39H,5-12,15-17H2,1H3,(H,33,40,41).

What are the key properties of 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 692.00 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).