6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C25H19N3O3 — CID 140869595

IUPAC6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILES[C-]#[N+]c1cc2c(cc1-c1cc(O)cc3ccccc13)C(=O)N(C1CN(C(=O)C=C)C1)C2
InChIInChI=1S/C25H19N3O3/c1-3-24(30)27-13-17(14-27)28-12-16-9-23(26-2)22(11-20(16)25(28)31)21-10-18(29)8-15-6-4-5-7-19(15)21/h3-11,17,29H,1,12-14H2
InChIKeyUDYUZCAEOYWFRB-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.12
Rot. Bonds3

About 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 140869595) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID140869595
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILES[C-]#[N+]c1cc2c(cc1-c1cc(O)cc3ccccc13)C(=O)N(C1CN(C(=O)C=C)C1)C2
InChIInChI=1S/C25H19N3O3/c1-3-24(30)27-13-17(14-27)28-12-16-9-23(26-2)22(11-20(16)25(28)31)21-10-18(29)8-15-6-4-5-7-19(15)21/h3-11,17,29H,1,12-14H2
InChIKeyUDYUZCAEOYWFRB-UHFFFAOYSA-N
XLogP4.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 140869595) is 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is [C-]#[N+]c1cc2c(cc1-c1cc(O)cc3ccccc13)C(=O)N(C1CN(C(=O)C=C)C1)C2.
What is the InChIKey of 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is UDYUZCAEOYWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-3-24(30)27-13-17(14-27)28-12-16-9-23(26-2)22(11-20(16)25(28)31)21-10-18(29)8-15-6-4-5-7-19(15)21/h3-11,17,29H,1,12-14H2.
What are the key properties of 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 409.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxynaphthalen-1-yl)-5-isocyano-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 140869595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).