N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide

C48H52FN9O6 — CID 155278010

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C48H52FN9O6/c1-47(2)45(48(3,4)46(47)64-38-13-8-30(28-50)40-33(38)6-5-15-51-40)53-41(60)29-7-11-36(35(49)26-29)57-24-20-55(21-25-57)17-16-54-18-22-56(23-19-54)31-9-10-32-34(27-31)44(63)58(43(32)62)37-12-14-39(59)52-42(37)61/h5-11,13,15,26-27,37,45-46H,12,14,16-25H2,1-4H3,(H,53,60)(H,52,59,61)/t37-,45?,46?/m0/s1
InChIKeyFZWRTHKZOULOSA-RAZKCKLWSA-N
MW870.00 g/mol
LogP4.20
Rot. Bonds10

About N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide (PubChem CID 155278010) has the molecular formula C48H52FN9O6 and a molecular weight of 870.00 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
PubChem CID155278010
Molecular FormulaC48H52FN9O6
Molecular Weight870.00 g/mol
Exact Mass869.40
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C48H52FN9O6/c1-47(2)45(48(3,4)46(47)64-38-13-8-30(28-50)40-33(38)6-5-15-51-40)53-41(60)29-7-11-36(35(49)26-29)57-24-20-55(21-25-57)17-16-54-18-22-56(23-19-54)31-9-10-32-34(27-31)44(63)58(43(32)62)37-12-14-39(59)52-42(37)61/h5-11,13,15,26-27,37,45-46H,12,14,16-25H2,1-4H3,(H,53,60)(H,52,59,61)/t37-,45?,46?/m0/s1
InChIKeyFZWRTHKZOULOSA-RAZKCKLWSA-N
XLogP4.20
TPSA171.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.00
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide (CID 155278010) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?
The InChIKey is FZWRTHKZOULOSA-RAZKCKLWSA-N. The full InChI is InChI=1S/C48H52FN9O6/c1-47(2)45(48(3,4)46(47)64-38-13-8-30(28-50)40-33(38)6-5-15-51-40)53-41(60)29-7-11-36(35(49)26-29)57-24-20-55(21-25-57)17-16-54-18-22-56(23-19-54)31-9-10-32-34(27-31)44(63)58(43(32)62)37-12-14-39(59)52-42(37)61/h5-11,13,15,26-27,37,45-46H,12,14,16-25H2,1-4H3,(H,53,60)(H,52,59,61)/t37-,45?,46?/m0/s1.
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide has a molecular weight of 870.00 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 155278010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).