N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C48H55ClN10O6 — CID 162652750

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(C(=O)C5CN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)C5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C48H55ClN10O6/c1-47(2)45(48(3,4)46(47)65-35-11-7-31(25-50)37(49)24-35)52-41(61)30-5-8-33(9-6-30)56-21-19-55(20-22-56)26-29-15-17-57(18-16-29)43(63)32-27-58(28-32)34-10-12-38-36(23-34)44(64)59(54-53-38)39-13-14-40(60)51-42(39)62/h5-12,23-24,29,32,39,45-46H,13-22,26-28H2,1-4H3,(H,52,61)(H,51,60,62)
InChIKeyHRFBHYDLVUTPTM-UHFFFAOYSA-N
MW903.48 g/mol
LogP4.40
Rot. Bonds10

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162652750) has the molecular formula C48H55ClN10O6 and a molecular weight of 903.48 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
PubChem CID162652750
Molecular FormulaC48H55ClN10O6
Molecular Weight903.48 g/mol
Exact Mass902.40
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(C(=O)C5CN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)C5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C48H55ClN10O6/c1-47(2)45(48(3,4)46(47)65-35-11-7-31(25-50)37(49)24-35)52-41(61)30-5-8-33(9-6-30)56-21-19-55(20-22-56)26-29-15-17-57(18-16-29)43(63)32-27-58(28-32)34-10-12-38-36(23-34)44(64)59(54-53-38)39-13-14-40(60)51-42(39)62/h5-12,23-24,29,32,39,45-46H,13-22,26-28H2,1-4H3,(H,52,61)(H,51,60,62)
InChIKeyHRFBHYDLVUTPTM-UHFFFAOYSA-N
XLogP4.40
TPSA186.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162652750) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(C(=O)C5CN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)C5)CC4)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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is HRFBHYDLVUTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN10O6/c1-47(2)45(48(3,4)46(47)65-35-11-7-31(25-50)37(49)24-35)52-41(61)30-5-8-33(9-6-30)56-21-19-55(20-22-56)26-29-15-17-57(18-16-29)43(63)32-27-58(28-32)34-10-12-38-36(23-34)44(64)59(54-53-38)39-13-14-40(60)51-42(39)62/h5-12,23-24,29,32,39,45-46H,13-22,26-28H2,1-4H3,(H,52,61)(H,51,60,62).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 903.48 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162652750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).