(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H47F3N6O4 — CID 170450388

IUPAC(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C(F)(F)F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H47F3N6O4/c47-46(48,49)41-14-6-32(26-50-41)37-3-1-2-31-25-36(56)10-12-38(31)43(37)30-4-7-34(8-5-30)53-18-16-29(17-19-53)27-52-20-22-54(23-21-52)35-9-11-39-33(24-35)28-55(45(39)59)40-13-15-42(57)51-44(40)58/h4-12,14,24-26,29,40,56H,1-3,13,15-23,27-28H2,(H,51,57,58)/t40-/m0/s1
InChIKeyJKNZMMXUFYDGHX-FAIXQHPJSA-N
MW804.91 g/mol
LogP6.90
Rot. Bonds7

About (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170450388) has the molecular formula C46H47F3N6O4 and a molecular weight of 804.91 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170450388
Molecular FormulaC46H47F3N6O4
Molecular Weight804.91 g/mol
Exact Mass804.36
IUPAC Name(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C(F)(F)F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H47F3N6O4/c47-46(48,49)41-14-6-32(26-50-41)37-3-1-2-31-25-36(56)10-12-38(31)43(37)30-4-7-34(8-5-30)53-18-16-29(17-19-53)27-52-20-22-54(23-21-52)35-9-11-39-33(24-35)28-55(45(39)59)40-13-15-42(57)51-44(40)58/h4-12,14,24-26,29,40,56H,1-3,13,15-23,27-28H2,(H,51,57,58)/t40-/m0/s1
InChIKeyJKNZMMXUFYDGHX-FAIXQHPJSA-N
XLogP6.90
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170450388) is (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C(F)(F)F)nc8)CCCc8cc(O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JKNZMMXUFYDGHX-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H47F3N6O4/c47-46(48,49)41-14-6-32(26-50-41)37-3-1-2-31-25-36(56)10-12-38(31)43(37)30-4-7-34(8-5-30)53-18-16-29(17-19-53)27-52-20-22-54(23-21-52)35-9-11-39-33(24-35)28-55(45(39)59)40-13-15-42(57)51-44(40)58/h4-12,14,24-26,29,40,56H,1-3,13,15-23,27-28H2,(H,51,57,58)/t40-/m0/s1.
What are the key properties of (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 804.91 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).