N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide

C45H52ClN7O6 — CID 159183270

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 159183270) has the molecular formula C45H52ClN7O6 and a molecular weight of 822.41 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 159183270
• Molecular Formula: C45H52ClN7O6
• Molecular Weight: 822.41 g/mol
• Exact Mass: 821.37
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: C=C1CC[C@H](N2C(=O)c3cccc(CCCCOCCN4CCN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C45H52ClN7O6/c1-28-12-16-35(39(55)49-28)53-40(56)33-11-8-10-29(37(33)41(53)57)9-6-7-23-58-24-22-51-18-20-52(21-19-51)36-17-14-31(27-48-36)38(54)50-42-44(2,3)43(45(42,4)5)59-32-15-13-30(26-47)34(46)25-32/h8,10-11,13-15,17,25,27,35,42-43H,1,6-7,9,12,16,18-24H2,2-5H3,(H,49,55)(H,50,54)/t35-,42?,43?/m0/s1
• InChIKey: LKHYZZMIIWTGRY-USWJFHICSA-N
• XLogP: 5.77
• TPSA: 157.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.41
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (CID 159183270) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is C=C1CC[C@H](N2C(=O)c3cccc(CCCCOCCN4CCN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is LKHYZZMIIWTGRY-USWJFHICSA-N. The full InChI is InChI=1S/C45H52ClN7O6/c1-28-12-16-35(39(55)49-28)53-40(56)33-11-8-10-29(37(33)41(53)57)9-6-7-23-58-24-22-51-18-20-52(21-19-51)36-17-14-31(27-48-36)38(54)50-42-44(2,3)43(45(42,4)5)59-32-15-13-30(26-47)34(46)25-32/h8,10-11,13-15,17,25,27,35,42-43H,1,6-7,9,12,16,18-24H2,2-5H3,(H,49,55)(H,50,54)/t35-,42?,43?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 822.41 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]butoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 159183270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).