2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C27H39N3O3 — CID 67446337

IUPAC2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CC2CCCCC2CN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C27H39N3O3/c1-33-25-13-7-6-12-24(25)29-16-14-28(15-17-29)18-20-8-2-3-9-21(20)19-30-26(31)22-10-4-5-11-23(22)27(30)32/h6-7,12-13,20-23H,2-5,8-11,14-19H2,1H3
InChIKeyQPCOLNXTMARMBL-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.80
Rot. Bonds6

About 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 67446337) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID67446337
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CC2CCCCC2CN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C27H39N3O3/c1-33-25-13-7-6-12-24(25)29-16-14-28(15-17-29)18-20-8-2-3-9-21(20)19-30-26(31)22-10-4-5-11-23(22)27(30)32/h6-7,12-13,20-23H,2-5,8-11,14-19H2,1H3
InChIKeyQPCOLNXTMARMBL-UHFFFAOYSA-N
XLogP3.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclopentan-1-ol
CID 62611272
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
1-(2-methoxyphenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine
CID 10829708
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
(8aS)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 986067
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
(2R)-2-(cyclohexylmethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 18726870
cyclohexanamine;1-ethyl-4-(2-methoxyphenyl)piperazine
CID 171492437
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11539770
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 67446337) is 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccccc1N1CCN(CC2CCCCC2CN2C(=O)C3CCCCC3C2=O)CC1.
What is the InChIKey of 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QPCOLNXTMARMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-33-25-13-7-6-12-24(25)29-16-14-28(15-17-29)18-20-8-2-3-9-21(20)19-30-26(31)22-10-4-5-11-23(22)27(30)32/h6-7,12-13,20-23H,2-5,8-11,14-19H2,1H3.
What are the key properties of 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 453.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 67446337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).