2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C46H38N6O5 — CID 142406990

IUPAC2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2cc(O/C=C/C(=O)N4CC(c5ccc6c(c5)CN(c5c(C)ccc7[nH]ncc57)C6=O)C4)cc4ccccc24)C3)C1
InChIInChI=1S/C46H38N6O5/c1-3-42(53)49-21-34(22-49)29-9-10-31-25-51(46(56)38(31)18-29)41-19-35(17-30-6-4-5-7-36(30)41)57-15-14-43(54)50-23-33(24-50)28-11-12-37-32(16-28)26-52(45(37)55)44-27(2)8-13-40-39(44)20-47-48-40/h3-20,33-34H,1,21-26H2,2H3,(H,47,48)/b15-14+
InChIKeyUQZPNCQGQINLMH-CCEZHUSRSA-N
MW754.85 g/mol
LogP6.98
Rot. Bonds8

About 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 142406990) has the molecular formula C46H38N6O5 and a molecular weight of 754.85 g/mol. Its IUPAC name is 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID142406990
Molecular FormulaC46H38N6O5
Molecular Weight754.85 g/mol
Exact Mass754.29
IUPAC Name2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2cc(O/C=C/C(=O)N4CC(c5ccc6c(c5)CN(c5c(C)ccc7[nH]ncc57)C6=O)C4)cc4ccccc24)C3)C1
InChIInChI=1S/C46H38N6O5/c1-3-42(53)49-21-34(22-49)29-9-10-31-25-51(46(56)38(31)18-29)41-19-35(17-30-6-4-5-7-36(30)41)57-15-14-43(54)50-23-33(24-50)28-11-12-37-32(16-28)26-52(45(37)55)44-27(2)8-13-40-39(44)20-47-48-40/h3-20,33-34H,1,21-26H2,2H3,(H,47,48)/b15-14+
InChIKeyUQZPNCQGQINLMH-CCEZHUSRSA-N
XLogP6.98
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

1-[6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(3-methoxyphenyl)urea
CID 44525766
N-[[7-(3-hydroxynaphthalen-1-yl)-3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-4-yl]methyl]-6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-5-carboxamide
CID 134413175
4-hydroxy-6-[3-hydroxy-7-[[6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-4-yl]oxy]naphthalen-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 142320822
2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
CID 160299266
8-[2-(6-methoxynaphthalene-2-carbonyl)phenyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 175881452

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 142406990) is 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2cc(O/C=C/C(=O)N4CC(c5ccc6c(c5)CN(c5c(C)ccc7[nH]ncc57)C6=O)C4)cc4ccccc24)C3)C1.
What is the InChIKey of 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is UQZPNCQGQINLMH-CCEZHUSRSA-N. The full InChI is InChI=1S/C46H38N6O5/c1-3-42(53)49-21-34(22-49)29-9-10-31-25-51(46(56)38(31)18-29)41-19-35(17-30-6-4-5-7-36(30)41)57-15-14-43(54)50-23-33(24-50)28-11-12-37-32(16-28)26-52(45(37)55)44-27(2)8-13-40-39(44)20-47-48-40/h3-20,33-34H,1,21-26H2,2H3,(H,47,48)/b15-14+.
What are the key properties of 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 754.85 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[3-[2-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]-3-oxoprop-1-enoxy]naphthalen-1-yl]-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 142406990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).