(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C33H23N3O2 — CID 170899191

IUPAC(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc2c(c1)C[C@H]1OC(c3cccc4cc5cccc(C6=N[C@H]7c8ccccc8C[C@H]7O6)c5nc34)=N[C@@H]21
InChIInChI=1S/C33H23N3O2/c1-3-11-22-18(7-1)16-26-30(22)35-32(37-26)24-13-5-9-20-15-21-10-6-14-25(29(21)34-28(20)24)33-36-31-23-12-4-2-8-19(23)17-27(31)38-33/h1-15,26-27,30-31H,16-17H2/t26-,27-,30+,31+/m1/s1
InChIKeyYIRZYKKAMFZDNI-MLHYWSLVSA-N
MW493.57 g/mol
LogP6.27
Rot. Bonds2

About (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 170899191) has the molecular formula C33H23N3O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID170899191
Molecular FormulaC33H23N3O2
Molecular Weight493.57 g/mol
Exact Mass493.18
IUPAC Name(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESc1ccc2c(c1)C[C@H]1OC(c3cccc4cc5cccc(C6=N[C@H]7c8ccccc8C[C@H]7O6)c5nc34)=N[C@@H]21
InChIInChI=1S/C33H23N3O2/c1-3-11-22-18(7-1)16-26-30(22)35-32(37-26)24-13-5-9-20-15-21-10-6-14-25(29(21)34-28(20)24)33-36-31-23-12-4-2-8-19(23)17-27(31)38-33/h1-15,26-27,30-31H,16-17H2/t26-,27-,30+,31+/m1/s1
InChIKeyYIRZYKKAMFZDNI-MLHYWSLVSA-N
XLogP6.27
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 170899191) is (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is c1ccc2c(c1)C[C@H]1OC(c3cccc4cc5cccc(C6=N[C@H]7c8ccccc8C[C@H]7O6)c5nc34)=N[C@@H]21.
What is the InChIKey of (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is YIRZYKKAMFZDNI-MLHYWSLVSA-N. The full InChI is InChI=1S/C33H23N3O2/c1-3-11-22-18(7-1)16-26-30(22)35-32(37-26)24-13-5-9-20-15-21-10-6-14-25(29(21)34-28(20)24)33-36-31-23-12-4-2-8-19(23)17-27(31)38-33/h1-15,26-27,30-31H,16-17H2/t26-,27-,30+,31+/m1/s1.
What are the key properties of (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 493.57 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[5-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acridin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 170899191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).