6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide

C43H44ClN9O5 — CID 162767785

About 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide

6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide (PubChem CID 162767785) has the molecular formula C43H44ClN9O5 and a molecular weight of 802.34 g/mol. Its IUPAC name is 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide
• PubChem CID: 162767785
• Molecular Formula: C43H44ClN9O5
• Molecular Weight: 802.34 g/mol
• Exact Mass: 801.32
• IUPAC Name: 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(n2nnc3cc(N4CCC5(CC4)CN(CC#Cc4ccc(C(N)=O)cn4)C5)ccc3c2=O)C1=O
• InChI: InChI=1S/C43H44ClN9O5/c1-41(2)39(42(3,4)40(41)58-30-11-8-26(22-45)32(44)21-30)52-35(54)14-13-34(38(52)57)53-37(56)31-12-10-29(20-33(31)48-49-53)51-18-15-43(16-19-51)24-50(25-43)17-5-6-28-9-7-27(23-47-28)36(46)55/h7-12,20-21,23,34,39-40H,13-19,24-25H2,1-4H3,(H2,46,55)
• InChIKey: JEWPQBFXSKCYQX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 180.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.34
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide (CID 162767785) is 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(n2nnc3cc(N4CCC5(CC4)CN(CC#Cc4ccc(C(N)=O)cn4)C5)ccc3c2=O)C1=O.

What is the InChIKey of 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide?

The InChIKey is JEWPQBFXSKCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN9O5/c1-41(2)39(42(3,4)40(41)58-30-11-8-26(22-45)32(44)21-30)52-35(54)14-13-34(38(52)57)53-37(56)31-12-10-29(20-33(31)48-49-53)51-18-15-43(16-19-51)24-50(25-43)17-5-6-28-9-7-27(23-47-28)36(46)55/h7-12,20-21,23,34,39-40H,13-19,24-25H2,1-4H3,(H2,46,55).

What are the key properties of 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide?

6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide has a molecular weight of 802.34 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[7-[3-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1,2,3-benzotriazin-7-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-1-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 162767785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).