[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone

C37H44N6O6 — CID 155268800

IUPAC[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone
SMILESCOCOc1cc(Nc2cc(C)nn2Cc2ccc(OC)cc2)c(C(=O)n2cc3ccc(NC4CCN(C)CC4)cc3c2)c(OCOC)c1
InChIInChI=1S/C37H44N6O6/c1-25-16-35(43(40-25)20-26-6-10-31(47-5)11-7-26)39-33-18-32(48-23-45-3)19-34(49-24-46-4)36(33)37(44)42-21-27-8-9-30(17-28(27)22-42)38-29-12-14-41(2)15-13-29/h6-11,16-19,21-22,29,38-39H,12-15,20,23-24H2,1-5H3
InChIKeyAFAHZCYLNRISHN-UHFFFAOYSA-N
MW668.80 g/mol
LogP6.11
Rot. Bonds14

About [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone

[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone (PubChem CID 155268800) has the molecular formula C37H44N6O6 and a molecular weight of 668.80 g/mol. Its IUPAC name is [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone
PubChem CID155268800
Molecular FormulaC37H44N6O6
Molecular Weight668.80 g/mol
Exact Mass668.33
IUPAC Name[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone
SMILESCOCOc1cc(Nc2cc(C)nn2Cc2ccc(OC)cc2)c(C(=O)n2cc3ccc(NC4CCN(C)CC4)cc3c2)c(OCOC)c1
InChIInChI=1S/C37H44N6O6/c1-25-16-35(43(40-25)20-26-6-10-31(47-5)11-7-26)39-33-18-32(48-23-45-3)19-34(49-24-46-4)36(33)37(44)42-21-27-8-9-30(17-28(27)22-42)38-29-12-14-41(2)15-13-29/h6-11,16-19,21-22,29,38-39H,12-15,20,23-24H2,1-5H3
InChIKeyAFAHZCYLNRISHN-UHFFFAOYSA-N
XLogP6.11
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]phenyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 155268820
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 39891220
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
N-[2-methoxy-4-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 43672947
3-[[1-[(4-methoxyphenyl)methyl]indazol-5-yl]amino]piperidine-1-carboxylic acid
CID 66716346
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90495552
N-[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 58022540
4-(4-methoxyanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83201733
[2-[[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 155268864
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95605851

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone?
The IUPAC name of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone (CID 155268800) is [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone.
What is the SMILES notation for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone?
The canonical SMILES for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone is COCOc1cc(Nc2cc(C)nn2Cc2ccc(OC)cc2)c(C(=O)n2cc3ccc(NC4CCN(C)CC4)cc3c2)c(OCOC)c1.
What is the InChIKey of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone?
The InChIKey is AFAHZCYLNRISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O6/c1-25-16-35(43(40-25)20-26-6-10-31(47-5)11-7-26)39-33-18-32(48-23-45-3)19-34(49-24-46-4)36(33)37(44)42-21-27-8-9-30(17-28(27)22-42)38-29-12-14-41(2)15-13-29/h6-11,16-19,21-22,29,38-39H,12-15,20,23-24H2,1-5H3.
What are the key properties of [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone?
[2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone has a molecular weight of 668.80 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(methoxymethoxy)-6-[[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]amino]phenyl]-[5-[(1-methylpiperidin-4-yl)amino]isoindol-2-yl]methanone is sourced from PubChem (CID 155268800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).