3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione

C45H55F2N7O5 — CID 155583202

IUPAC3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione
SMILESCC(O)c1cc(NCCCCCN2CCC(OC3CN(c4ccnc(Nc5cc(F)c6cnccc6c5)c4F)C3)CC2)ccc1C(=O)C(C)C(C)C1CCC(=O)NC1=O
InChIInChI=1S/C45H55F2N7O5/c1-27(35-9-10-41(56)52-45(35)58)28(2)43(57)36-8-7-31(22-37(36)29(3)55)49-15-5-4-6-18-53-19-13-33(14-20-53)59-34-25-54(26-34)40-12-17-50-44(42(40)47)51-32-21-30-11-16-48-24-38(30)39(46)23-32/h7-8,11-12,16-17,21-24,27-29,33-35,49,55H,4-6,9-10,13-15,18-20,25-26H2,1-3H3,(H,50,51)(H,52,56,58)
InChIKeyKJBGYDHABHYLER-UHFFFAOYSA-N
MW811.98 g/mol
LogP7.16
Rot. Bonds17

About 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione

3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione (PubChem CID 155583202) has the molecular formula C45H55F2N7O5 and a molecular weight of 811.98 g/mol. Its IUPAC name is 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione
PubChem CID155583202
Molecular FormulaC45H55F2N7O5
Molecular Weight811.98 g/mol
Exact Mass811.42
IUPAC Name3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione
SMILESCC(O)c1cc(NCCCCCN2CCC(OC3CN(c4ccnc(Nc5cc(F)c6cnccc6c5)c4F)C3)CC2)ccc1C(=O)C(C)C(C)C1CCC(=O)NC1=O
InChIInChI=1S/C45H55F2N7O5/c1-27(35-9-10-41(56)52-45(35)58)28(2)43(57)36-8-7-31(22-37(36)29(3)55)49-15-5-4-6-18-53-19-13-33(14-20-53)59-34-25-54(26-34)40-12-17-50-44(42(40)47)51-32-21-30-11-16-48-24-38(30)39(46)23-32/h7-8,11-12,16-17,21-24,27-29,33-35,49,55H,4-6,9-10,13-15,18-20,25-26H2,1-3H3,(H,50,51)(H,52,56,58)
InChIKeyKJBGYDHABHYLER-UHFFFAOYSA-N
XLogP7.16
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

6-(Dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548488
2-[3-[1-(Difluoromethyl)-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridin-3-yl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
CID 59216485
(7S)-4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
CID 155331366
cyclopropyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(4-hydroxy-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 156082208
1-[4-(difluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(fluoromethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 159488544
4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
CID 164940234
6-(Dimethylamino)-2-[2-(hydroxymethyl)-3-[4-methyl-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59138909
6-(Azetidin-1-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216450
6-(Dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216513

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione (CID 155583202) is 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione is CC(O)c1cc(NCCCCCN2CCC(OC3CN(c4ccnc(Nc5cc(F)c6cnccc6c5)c4F)C3)CC2)ccc1C(=O)C(C)C(C)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione?
The InChIKey is KJBGYDHABHYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F2N7O5/c1-27(35-9-10-41(56)52-45(35)58)28(2)43(57)36-8-7-31(22-37(36)29(3)55)49-15-5-4-6-18-53-19-13-33(14-20-53)59-34-25-54(26-34)40-12-17-50-44(42(40)47)51-32-21-30-11-16-48-24-38(30)39(46)23-32/h7-8,11-12,16-17,21-24,27-29,33-35,49,55H,4-6,9-10,13-15,18-20,25-26H2,1-3H3,(H,50,51)(H,52,56,58).
What are the key properties of 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione?
3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione has a molecular weight of 811.98 g/mol, XLogP of 7.16, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[4-[1-[3-fluoro-2-[(8-fluoroisoquinolin-6-yl)amino]-4-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pentylamino]-2-(1-hydroxyethyl)phenyl]-3-methyl-4-oxobutan-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155583202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).