(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C46H47N7O4 — CID 170705523

IUPAC(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccccc8)CCOc8c7ccc7[nH]ncc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H47N7O4/c54-42-15-14-41(45(55)48-42)53-29-33-26-35(10-11-37(33)46(53)56)52-23-21-50(22-24-52)28-30-16-19-51(20-17-30)34-8-6-32(7-9-34)43-36(31-4-2-1-3-5-31)18-25-57-44-38(43)12-13-40-39(44)27-47-49-40/h1-13,26-27,30,41H,14-25,28-29H2,(H,47,49)(H,48,54,55)/t41-/m0/s1
InChIKeyFDADFYVPLGHTRT-RWYGWLOXSA-N
MW761.93 g/mol
LogP6.10
Rot. Bonds7

About (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170705523) has the molecular formula C46H47N7O4 and a molecular weight of 761.93 g/mol. Its IUPAC name is (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170705523
Molecular FormulaC46H47N7O4
Molecular Weight761.93 g/mol
Exact Mass761.37
IUPAC Name(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccccc8)CCOc8c7ccc7[nH]ncc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H47N7O4/c54-42-15-14-41(45(55)48-42)53-29-33-26-35(10-11-37(33)46(53)56)52-23-21-50(22-24-52)28-30-16-19-51(20-17-30)34-8-6-32(7-9-34)43-36(31-4-2-1-3-5-31)18-25-57-44-38(43)12-13-40-39(44)27-47-49-40/h1-13,26-27,30,41H,14-25,28-29H2,(H,47,49)(H,48,54,55)/t41-/m0/s1
InChIKeyFDADFYVPLGHTRT-RWYGWLOXSA-N
XLogP6.10
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 56.10
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[6-[4-[[1-[4-(2-hydroxy-6-pyridin-3-yl-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 170450397
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170450352
6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705606
(3R)-3-[6-[4-[[1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-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 170450392
(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705581
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707035
6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705625
3-[6-[4-[5-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450341
(3S)-3-[6-[4-[[1-[4-[1-fluoro-7-(3,3,3-trifluoropropyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170705871
(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170705523) is (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccccc8)CCOc8c7ccc7[nH]ncc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FDADFYVPLGHTRT-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H47N7O4/c54-42-15-14-41(45(55)48-42)53-29-33-26-35(10-11-37(33)46(53)56)52-23-21-50(22-24-52)28-30-16-19-51(20-17-30)34-8-6-32(7-9-34)43-36(31-4-2-1-3-5-31)18-25-57-44-38(43)12-13-40-39(44)27-47-49-40/h1-13,26-27,30,41H,14-25,28-29H2,(H,47,49)(H,48,54,55)/t41-/m0/s1.
What are the key properties of (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 761.93 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-oxo-6-[4-[[1-[4-(4-phenyl-3,8-dihydro-2H-oxepino[2,3-e]indazol-5-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170705523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).