(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C30H25N3O5 — CID 58757274

IUPAC(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(CCOc3noc4cc(C)ccc34)O2)c2ccccc12
InChIInChI=1S/C30H25N3O5/c1-17-8-9-20-23(16-17)37-32-26(20)36-15-14-30-13-12-29(2,38-30)24-25(30)28(35)33(27(24)34)22-11-10-21(31-3)18-6-4-5-7-19(18)22/h4-11,16,24-25H,12-15H2,1-2H3/t24-,25+,29?,30?/m1/s1
InChIKeyJGJBIYFFPXNANE-JNJBDABUSA-N
MW507.55 g/mol
LogP5.74
Rot. Bonds5

About (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58757274) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58757274
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(CCOc3noc4cc(C)ccc34)O2)c2ccccc12
InChIInChI=1S/C30H25N3O5/c1-17-8-9-20-23(16-17)37-32-26(20)36-15-14-30-13-12-29(2,38-30)24-25(30)28(35)33(27(24)34)22-11-10-21(31-3)18-6-4-5-7-19(18)22/h4-11,16,24-25H,12-15H2,1-2H3/t24-,25+,29?,30?/m1/s1
InChIKeyJGJBIYFFPXNANE-JNJBDABUSA-N
XLogP5.74
TPSA86.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58757274) is (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(CCOc3noc4cc(C)ccc34)O2)c2ccccc12.
What is the InChIKey of (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JGJBIYFFPXNANE-JNJBDABUSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-17-8-9-20-23(16-17)37-32-26(20)36-15-14-30-13-12-29(2,38-30)24-25(30)28(35)33(27(24)34)22-11-10-21(31-3)18-6-4-5-7-19(18)22/h4-11,16,24-25H,12-15H2,1-2H3/t24-,25+,29?,30?/m1/s1.
What are the key properties of (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 507.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58757274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).