N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide

C44H51ClN10O5 — CID 169012799

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CCN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H51ClN10O5/c1-43(2)40(44(3,4)41(43)60-32-7-5-28(23-46)34(45)22-32)51-37(57)30-24-47-42(48-25-30)54-15-12-27(13-16-54)11-14-52-17-19-53(20-18-52)31-6-8-33-29(21-31)26-49-55(39(33)59)35-9-10-36(56)50-38(35)58/h5-8,21-22,24-27,35,40-41H,9-20H2,1-4H3,(H,51,57)(H,50,56,58)/t35-,40?,41?/m1/s1
InChIKeyMLAZTMHSADQFAP-GKPRHSPASA-N
MW835.41 g/mol
LogP4.73
Rot. Bonds10

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 169012799) has the molecular formula C44H51ClN10O5 and a molecular weight of 835.41 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID169012799
Molecular FormulaC44H51ClN10O5
Molecular Weight835.41 g/mol
Exact Mass834.37
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CCN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C44H51ClN10O5/c1-43(2)40(44(3,4)41(43)60-32-7-5-28(23-46)34(45)22-32)51-37(57)30-24-47-42(48-25-30)54-15-12-27(13-16-54)11-14-52-17-19-53(20-18-52)31-6-8-33-29(21-31)26-49-55(39(33)59)35-9-10-36(56)50-38(35)58/h5-8,21-22,24-27,35,40-41H,9-20H2,1-4H3,(H,51,57)(H,50,56,58)/t35-,40?,41?/m1/s1
InChIKeyMLAZTMHSADQFAP-GKPRHSPASA-N
XLogP4.73
TPSA178.68 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.41
LogP ≤ 54.73
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]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide 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]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 169012799) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCC(CCN4CCN(c5ccc6c(=O)n([C@@H]7CCC(=O)NC7=O)ncc6c5)CC4)CC3)nc2)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]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MLAZTMHSADQFAP-GKPRHSPASA-N. The full InChI is InChI=1S/C44H51ClN10O5/c1-43(2)40(44(3,4)41(43)60-32-7-5-28(23-46)34(45)22-32)51-37(57)30-24-47-42(48-25-30)54-15-12-27(13-16-54)11-14-52-17-19-53(20-18-52)31-6-8-33-29(21-31)26-49-55(39(33)59)35-9-10-36(56)50-38(35)58/h5-8,21-22,24-27,35,40-41H,9-20H2,1-4H3,(H,51,57)(H,50,56,58)/t35-,40?,41?/m1/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 835.41 g/mol, XLogP of 4.73, 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]-2-[4-[2-[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 169012799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).