N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide

C49H56ClN7O6 — CID 162439163

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(C4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C49H56ClN7O6/c1-47(2)45(48(3,4)46(47)63-35-11-7-31(29-51)38(50)28-35)53-41(59)30-5-8-32(9-6-30)55-23-25-56(26-24-55)33-15-17-49(18-16-33)19-21-54(22-20-49)34-10-12-36-37(27-34)44(62)57(43(36)61)39-13-14-40(58)52-42(39)60/h5-12,27-28,33,39,45-46H,13-26H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyYSPGTJUSEGQJII-UHFFFAOYSA-N
MW874.48 g/mol
LogP6.58
Rot. Bonds8

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide (PubChem CID 162439163) has the molecular formula C49H56ClN7O6 and a molecular weight of 874.48 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide
PubChem CID162439163
Molecular FormulaC49H56ClN7O6
Molecular Weight874.48 g/mol
Exact Mass873.40
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(C4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C49H56ClN7O6/c1-47(2)45(48(3,4)46(47)63-35-11-7-31(29-51)38(50)28-35)53-41(59)30-5-8-32(9-6-30)55-23-25-56(26-24-55)33-15-17-49(18-16-33)19-21-54(22-20-49)34-10-12-36-37(27-34)44(62)57(43(36)61)39-13-14-40(58)52-42(39)60/h5-12,27-28,33,39,45-46H,13-26H2,1-4H3,(H,53,59)(H,52,58,60)
InChIKeyYSPGTJUSEGQJII-UHFFFAOYSA-N
XLogP6.58
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.48
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide (CID 162439163) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(C4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide?
The InChIKey is YSPGTJUSEGQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN7O6/c1-47(2)45(48(3,4)46(47)63-35-11-7-31(29-51)38(50)28-35)53-41(59)30-5-8-32(9-6-30)55-23-25-56(26-24-55)33-15-17-49(18-16-33)19-21-54(22-20-49)34-10-12-36-37(27-34)44(62)57(43(36)61)39-13-14-40(58)52-42(39)60/h5-12,27-28,33,39,45-46H,13-26H2,1-4H3,(H,53,59)(H,52,58,60).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide has a molecular weight of 874.48 g/mol, XLogP of 6.58, 8 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]-4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162439163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).