[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone

C38H41N3O4 — CID 46914879

IUPAC[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H41N3O4/c1-27(2)33-21-34(36(45-26-29-12-8-5-9-13-29)22-35(33)44-25-28-10-6-4-7-11-28)38(43)41-23-31-15-14-30(20-32(31)24-41)37(42)40-18-16-39(3)17-19-40/h4-15,20-22,27H,16-19,23-26H2,1-3H3
InChIKeyRMZCNZOSKAUFPB-UHFFFAOYSA-N
MW603.76 g/mol
LogP6.51
Rot. Bonds9

About [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46914879) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46914879
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Name[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H41N3O4/c1-27(2)33-21-34(36(45-26-29-12-8-5-9-13-29)22-35(33)44-25-28-10-6-4-7-11-28)38(43)41-23-31-15-14-30(20-32(31)24-41)37(42)40-18-16-39(3)17-19-40/h4-15,20-22,27H,16-19,23-26H2,1-3H3
InChIKeyRMZCNZOSKAUFPB-UHFFFAOYSA-N
XLogP6.51
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
CID 66672501
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
N-[2-(morpholine-4-carbonyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 146316459
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 44570985
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-[4-(hydroxymethyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 90997063

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 46914879) is [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RMZCNZOSKAUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-27(2)33-21-34(36(45-26-29-12-8-5-9-13-29)22-35(33)44-25-28-10-6-4-7-11-28)38(43)41-23-31-15-14-30(20-32(31)24-41)37(42)40-18-16-39(3)17-19-40/h4-15,20-22,27H,16-19,23-26H2,1-3H3.
What are the key properties of [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 603.76 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46914879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).