3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C44H48N6O4 — CID 170705921

IUPAC3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CO[C@@H]6c6ccccc6)cc5)CC4)CC3)cc21
InChIInChI=1S/C44H48N6O4/c1-47-39-26-34(11-13-37(39)42(46-47)38-15-16-40(52)45-44(38)53)50-23-21-48(22-24-50)27-29-17-19-49(20-18-29)33-9-7-30(8-10-33)41-36-14-12-35(51)25-32(36)28-54-43(41)31-5-3-2-4-6-31/h2-14,25-26,29,38,41,43,51H,15-24,27-28H2,1H3,(H,45,52,53)/t38?,41-,43-/m1/s1
InChIKeyVLXLTCHKPKLATR-KGIWVHTNSA-N
MW724.91 g/mol
LogP6.24
Rot. Bonds7

About 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170705921) has the molecular formula C44H48N6O4 and a molecular weight of 724.91 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170705921
Molecular FormulaC44H48N6O4
Molecular Weight724.91 g/mol
Exact Mass724.37
IUPAC Name3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CO[C@@H]6c6ccccc6)cc5)CC4)CC3)cc21
InChIInChI=1S/C44H48N6O4/c1-47-39-26-34(11-13-37(39)42(46-47)38-15-16-40(52)45-44(38)53)50-23-21-48(22-24-50)27-29-17-19-49(20-18-29)33-9-7-30(8-10-33)41-36-14-12-35(51)25-32(36)28-54-43(41)31-5-3-2-4-6-31/h2-14,25-26,29,38,41,43,51H,15-24,27-28H2,1H3,(H,45,52,53)/t38?,41-,43-/m1/s1
InChIKeyVLXLTCHKPKLATR-KGIWVHTNSA-N
XLogP6.24
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
CID 170706297
(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
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
3-[6-[1-(cyclohexylmethyl)piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172591430
(3R)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706421
(3S)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706589
3-[6-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434898
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid
CID 170433230
3-[6-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172590483
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
3-[1-methyl-6-[7-(piperazin-1-ylmethyl)-2-azaspiro[3.5]nonan-2-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629865

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170705921) is 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7CO[C@@H]6c6ccccc6)cc5)CC4)CC3)cc21.
What is the InChIKey of 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is VLXLTCHKPKLATR-KGIWVHTNSA-N. The full InChI is InChI=1S/C44H48N6O4/c1-47-39-26-34(11-13-37(39)42(46-47)38-15-16-40(52)45-44(38)53)50-23-21-48(22-24-50)27-29-17-19-49(20-18-29)33-9-7-30(8-10-33)41-36-14-12-35(51)25-32(36)28-54-43(41)31-5-3-2-4-6-31/h2-14,25-26,29,38,41,43,51H,15-24,27-28H2,1H3,(H,45,52,53)/t38?,41-,43-/m1/s1.
What are the key properties of 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 724.91 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170705921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).