phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate

C33H39N3O4 — CID 171588776

IUPACphenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCN(C(=O)Oc5ccccc5)CC4)c3C2)ccc1C
InChIInChI=1S/C33H39N3O4/c1-24-13-14-25(21-30(24)39-4)15-16-33(2,3)36-22-26-9-8-12-28(29(26)23-36)31(37)34-17-19-35(20-18-34)32(38)40-27-10-6-5-7-11-27/h5-14,21H,15-20,22-23H2,1-4H3
InChIKeyQUHNRMIOPKQYAK-UHFFFAOYSA-N
MW541.69 g/mol
LogP5.69
Rot. Bonds7

About phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate

phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 171588776) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
PubChem CID171588776
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Namephenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCN(C(=O)Oc5ccccc5)CC4)c3C2)ccc1C
InChIInChI=1S/C33H39N3O4/c1-24-13-14-25(21-30(24)39-4)15-16-33(2,3)36-22-26-9-8-12-28(29(26)23-36)31(37)34-17-19-35(20-18-34)32(38)40-27-10-6-5-7-11-27/h5-14,21H,15-20,22-23H2,1-4H3
InChIKeyQUHNRMIOPKQYAK-UHFFFAOYSA-N
XLogP5.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 118278079
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 123980132
2-[4-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-N,N-dimethyl-1,3-dihydroisoindole-4-carboxamide
CID 118282980
4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate
CID 165134994
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
phenyl 4-(2-methoxy-4,6-dimethylbenzoyl)piperazine-1-carboxylate
CID 110803586
1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
CID 137448600
[2-[4-(4-hydroxy-5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 163896083

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate (CID 171588776) is phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate is COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCN(C(=O)Oc5ccccc5)CC4)c3C2)ccc1C.
What is the InChIKey of phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is QUHNRMIOPKQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-24-13-14-25(21-30(24)39-4)15-16-33(2,3)36-22-26-9-8-12-28(29(26)23-36)31(37)34-17-19-35(20-18-34)32(38)40-27-10-6-5-7-11-27/h5-14,21H,15-20,22-23H2,1-4H3.
What are the key properties of phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate?
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171588776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).