5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione

C29H29ClN2O4 — CID 23108975

IUPAC5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(c3ccc(CN4C(=O)c5ccc(Cl)cc5C4=O)cc3)CC2)cc1OC
InChIInChI=1S/C29H29ClN2O4/c1-35-26-10-5-20(15-27(26)36-2)17-31-13-11-22(12-14-31)21-6-3-19(4-7-21)18-32-28(33)24-9-8-23(30)16-25(24)29(32)34/h3-10,15-16,22H,11-14,17-18H2,1-2H3
InChIKeyKLVZHMPQGBOYAK-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.53
Rot. Bonds7

About 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione

5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 23108975) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
PubChem CID23108975
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(c3ccc(CN4C(=O)c5ccc(Cl)cc5C4=O)cc3)CC2)cc1OC
InChIInChI=1S/C29H29ClN2O4/c1-35-26-10-5-20(15-27(26)36-2)17-31-13-11-22(12-14-31)21-6-3-19(4-7-21)18-32-28(33)24-9-8-23(30)16-25(24)29(32)34/h3-10,15-16,22H,11-14,17-18H2,1-2H3
InChIKeyKLVZHMPQGBOYAK-UHFFFAOYSA-N
XLogP5.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
1-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidine
CID 174930098
4-[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138378750
1-[[4-(3-chloro-4-fluorophenyl)-3-methoxyphenyl]methyl]piperidin-4-ol
CID 66764283
4-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138378268
1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
CID 145113262
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 74241223
2-[(3,4-dimethoxyphenyl)methyl]-6-(dipropylamino)-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 18705833
N-(2,5-dichlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073942

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione (CID 23108975) is 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione is COc1ccc(CN2CCC(c3ccc(CN4C(=O)c5ccc(Cl)cc5C4=O)cc3)CC2)cc1OC.
What is the InChIKey of 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KLVZHMPQGBOYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-35-26-10-5-20(15-27(26)36-2)17-31-13-11-22(12-14-31)21-6-3-19(4-7-21)18-32-28(33)24-9-8-23(30)16-25(24)29(32)34/h3-10,15-16,22H,11-14,17-18H2,1-2H3.
What are the key properties of 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione?
5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 505.01 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 23108975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).