3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

C43H52FN9O3 — CID 154675511

IUPAC3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(CC3CCN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)CC2)cc1
InChIInChI=1S/C43H52FN9O3/c1-48(2)39-27-52(37-13-8-30-4-3-5-35(44)41(30)37)26-34(39)29-6-9-31(10-7-29)51-22-20-49(21-23-51)25-28-16-18-50(19-17-28)32-11-12-36-33(24-32)43(56)53(47-46-36)38-14-15-40(54)45-42(38)55/h3-7,9-12,24,28,34,37-39H,8,13-23,25-27H2,1-2H3,(H,45,54,55)/t34-,37?,38?,39+/m1/s1
InChIKeyWDNVWJPMJRPXJV-QXQQCYFUSA-N
MW761.95 g/mol
LogP3.96
Rot. Bonds8

About 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (PubChem CID 154675511) has the molecular formula C43H52FN9O3 and a molecular weight of 761.95 g/mol. Its IUPAC name is 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
PubChem CID154675511
Molecular FormulaC43H52FN9O3
Molecular Weight761.95 g/mol
Exact Mass761.42
IUPAC Name3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(CC3CCN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)CC2)cc1
InChIInChI=1S/C43H52FN9O3/c1-48(2)39-27-52(37-13-8-30-4-3-5-35(44)41(30)37)26-34(39)29-6-9-31(10-7-29)51-22-20-49(21-23-51)25-28-16-18-50(19-17-28)32-11-12-36-33(24-32)43(56)53(47-46-36)38-14-15-40(54)45-42(38)55/h3-7,9-12,24,28,34,37-39H,8,13-23,25-27H2,1-2H3,(H,45,54,55)/t34-,37?,38?,39+/m1/s1
InChIKeyWDNVWJPMJRPXJV-QXQQCYFUSA-N
XLogP3.96
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 154675583
N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
CID 154675603
N-[6-[4-[4-[(4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
CID 164725243
5-[4-[2-[2-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]anilino]ethylamino]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155056933
N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide
CID 154675598
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]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 162648323
4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide
CID 162767834
4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154675372
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
3-[6-[4-[[1-[3-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134562564
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
3-(6-tert-butyl-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 162504276

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (CID 154675511) is 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(CC3CCN(c4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)CC2)cc1.
What is the InChIKey of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The InChIKey is WDNVWJPMJRPXJV-QXQQCYFUSA-N. The full InChI is InChI=1S/C43H52FN9O3/c1-48(2)39-27-52(37-13-8-30-4-3-5-35(44)41(30)37)26-34(39)29-6-9-31(10-7-29)51-22-20-49(21-23-51)25-28-16-18-50(19-17-28)32-11-12-36-33(24-32)43(56)53(47-46-36)38-14-15-40(54)45-42(38)55/h3-7,9-12,24,28,34,37-39H,8,13-23,25-27H2,1-2H3,(H,45,54,55)/t34-,37?,38?,39+/m1/s1.
What are the key properties of 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione has a molecular weight of 761.95 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 154675511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).