5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C43H49N5O3 — CID 171443026

IUPAC5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CNC7=O)CC5)CC4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C43H49N5O3/c1-43(2,51)40-15-8-32(26-44-40)37-5-3-4-31-25-36(49)12-14-38(31)41(37)30-6-9-34(10-7-30)47-18-16-29(17-19-47)28-46-20-22-48(23-21-46)35-11-13-39-33(24-35)27-45-42(39)50/h6-15,24-26,29,49,51H,3-5,16-23,27-28H2,1-2H3,(H,45,50)
InChIKeyMHIBHRMYSORWCB-UHFFFAOYSA-N
MW683.90 g/mol
LogP6.59
Rot. Bonds7

About 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 171443026) has the molecular formula C43H49N5O3 and a molecular weight of 683.90 g/mol. Its IUPAC name is 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID171443026
Molecular FormulaC43H49N5O3
Molecular Weight683.90 g/mol
Exact Mass683.38
IUPAC Name5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CNC7=O)CC5)CC4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C43H49N5O3/c1-43(2,51)40-15-8-32(26-44-40)37-5-3-4-31-25-36(49)12-14-38(31)41(37)30-6-9-34(10-7-30)47-18-16-29(17-19-47)28-46-20-22-48(23-21-46)35-11-13-39-33(24-35)27-45-42(39)50/h6-15,24-26,29,49,51H,3-5,16-23,27-28H2,1-2H3,(H,45,50)
InChIKeyMHIBHRMYSORWCB-UHFFFAOYSA-N
XLogP6.59
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-N-[[5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]methyl]formamide
CID 170450399
1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443023
(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
(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
5-[4-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 170706047
1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443041
5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026535
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
5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 166648764
5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 174264799
butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 156802456
1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443075

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 171443026) is 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is CC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CNC7=O)CC5)CC4)cc3)c3ccc(O)cc3CCC2)cn1.
What is the InChIKey of 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is MHIBHRMYSORWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O3/c1-43(2,51)40-15-8-32(26-44-40)37-5-3-4-31-25-36(49)12-14-38(31)41(37)30-6-9-34(10-7-30)47-18-16-29(17-19-47)28-46-20-22-48(23-21-46)35-11-13-39-33(24-35)27-45-42(39)50/h6-15,24-26,29,49,51H,3-5,16-23,27-28H2,1-2H3,(H,45,50).
What are the key properties of 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 683.90 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171443026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).