1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone

C27H26N4O4 — CID 155268945

IUPAC1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone
SMILESCOc1ccc(Cn2ncc(C)c2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C27H26N4O4/c1-17-13-28-31(14-18-7-9-22(35-2)10-8-18)26(17)29-23-11-21(32)12-24(33)25(23)27(34)30-15-19-5-3-4-6-20(19)16-30/h3-13,29,32-33H,14-16H2,1-2H3
InChIKeyMWGMABSUNNYJAI-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.56
Rot. Bonds6

About 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone

1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone (PubChem CID 155268945) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone
PubChem CID155268945
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone
SMILESCOc1ccc(Cn2ncc(C)c2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C27H26N4O4/c1-17-13-28-31(14-18-7-9-22(35-2)10-8-18)26(17)29-23-11-21(32)12-24(33)25(23)27(34)30-15-19-5-3-4-6-20(19)16-30/h3-13,29,32-33H,14-16H2,1-2H3
InChIKeyMWGMABSUNNYJAI-UHFFFAOYSA-N
XLogP4.56
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone (CID 155268945) is 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone is COc1ccc(Cn2ncc(C)c2Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone?
The InChIKey is MWGMABSUNNYJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-17-13-28-31(14-18-7-9-22(35-2)10-8-18)26(17)29-23-11-21(32)12-24(33)25(23)27(34)30-15-19-5-3-4-6-20(19)16-30/h3-13,29,32-33H,14-16H2,1-2H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone?
1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone has a molecular weight of 470.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2,4-dihydroxy-6-[[1-[(4-methoxyphenyl)methyl]-4-methylpyrazol-5-yl]amino]phenyl]methanone is sourced from PubChem (CID 155268945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).