[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone

C24H30N2O4 — CID 123980132

IUPAC[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
SMILESCC(C)(CCc1ccc(O)c(O)c1)N1Cc2cccc(C(=O)N3CCOCC3)c2C1
InChIInChI=1S/C24H30N2O4/c1-24(2,9-8-17-6-7-21(27)22(28)14-17)26-15-18-4-3-5-19(20(18)16-26)23(29)25-10-12-30-13-11-25/h3-7,14,27-28H,8-13,15-16H2,1-2H3
InChIKeyIOLARIXDPGZYSR-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.30
Rot. Bonds5

About [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone

[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone (PubChem CID 123980132) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
PubChem CID123980132
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
SMILESCC(C)(CCc1ccc(O)c(O)c1)N1Cc2cccc(C(=O)N3CCOCC3)c2C1
InChIInChI=1S/C24H30N2O4/c1-24(2,9-8-17-6-7-21(27)22(28)14-17)26-15-18-4-3-5-19(20(18)16-26)23(29)25-10-12-30-13-11-25/h3-7,14,27-28H,8-13,15-16H2,1-2H3
InChIKeyIOLARIXDPGZYSR-UHFFFAOYSA-N
XLogP3.30
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[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
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-5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 163896083
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
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 118282814
[3-(3,3-dimethylbutyl)phenyl]-morpholin-4-ylmethanone
CID 147198706
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol
CID 161346224
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-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
CID 155138829

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone (CID 123980132) is [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone is CC(C)(CCc1ccc(O)c(O)c1)N1Cc2cccc(C(=O)N3CCOCC3)c2C1.
What is the InChIKey of [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is IOLARIXDPGZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,9-8-17-6-7-21(27)22(28)14-17)26-15-18-4-3-5-19(20(18)16-26)23(29)25-10-12-30-13-11-25/h3-7,14,27-28H,8-13,15-16H2,1-2H3.
What are the key properties of [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone?
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 410.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123980132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).