N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide

C50H57ClN8O4 — CID 174095753

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(/C=C/C=C4/CCC(n5nc(C6CC6)c6cc(N7CCNCC7)ccc6c5=O)C(=O)N4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C50H57ClN8O4/c1-49(2)47(50(3,4)48(49)63-38-17-12-34(30-52)41(51)29-38)55-44(60)33-10-14-36(15-11-33)57-24-20-31(21-25-57)6-5-7-35-13-19-42(45(61)54-35)59-46(62)39-18-16-37(58-26-22-53-23-27-58)28-40(39)43(56-59)32-8-9-32/h5-7,10-12,14-18,28-29,31-32,42,47-48,53H,8-9,13,19-27H2,1-4H3,(H,54,61)(H,55,60)/b6-5+,35-7-
InChIKeyQJFRLBQVMCUKJM-FHXJUFLGSA-N
MW869.51 g/mol
LogP7.63
Rot. Bonds10

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide (PubChem CID 174095753) has the molecular formula C50H57ClN8O4 and a molecular weight of 869.51 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide
PubChem CID174095753
Molecular FormulaC50H57ClN8O4
Molecular Weight869.51 g/mol
Exact Mass868.42
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(/C=C/C=C4/CCC(n5nc(C6CC6)c6cc(N7CCNCC7)ccc6c5=O)C(=O)N4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C50H57ClN8O4/c1-49(2)47(50(3,4)48(49)63-38-17-12-34(30-52)41(51)29-38)55-44(60)33-10-14-36(15-11-33)57-24-20-31(21-25-57)6-5-7-35-13-19-42(45(61)54-35)59-46(62)39-18-16-37(58-26-22-53-23-27-58)28-40(39)43(56-59)32-8-9-32/h5-7,10-12,14-18,28-29,31-32,42,47-48,53H,8-9,13,19-27H2,1-4H3,(H,54,61)(H,55,60)/b6-5+,35-7-
InChIKeyQJFRLBQVMCUKJM-FHXJUFLGSA-N
XLogP7.63
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.51
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide (CID 174095753) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(/C=C/C=C4/CCC(n5nc(C6CC6)c6cc(N7CCNCC7)ccc6c5=O)C(=O)N4)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-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide?
The InChIKey is QJFRLBQVMCUKJM-FHXJUFLGSA-N. The full InChI is InChI=1S/C50H57ClN8O4/c1-49(2)47(50(3,4)48(49)63-38-17-12-34(30-52)41(51)29-38)55-44(60)33-10-14-36(15-11-33)57-24-20-31(21-25-57)6-5-7-35-13-19-42(45(61)54-35)59-46(62)39-18-16-37(58-26-22-53-23-27-58)28-40(39)43(56-59)32-8-9-32/h5-7,10-12,14-18,28-29,31-32,42,47-48,53H,8-9,13,19-27H2,1-4H3,(H,54,61)(H,55,60)/b6-5+,35-7-.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide has a molecular weight of 869.51 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 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-[(E,3Z)-3-[5-(4-cyclopropyl-1-oxo-6-piperazin-1-ylphthalazin-2-yl)-6-oxopiperidin-2-ylidene]prop-1-enyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 174095753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).