(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C26H25N3O3 — CID 67667123

IUPAC(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCCc1c(OCc2ccccn2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2C
InChIInChI=1S/C26H25N3O3/c1-3-20-22-15-23-25(30)29(19-10-5-4-6-11-19)26(31)28(23)17(2)21(22)12-13-24(20)32-16-18-9-7-8-14-27-18/h4-14,17,23H,3,15-16H2,1-2H3/t17?,23-/m0/s1
InChIKeyKMMJJWCZBMXUQM-VXLWULRPSA-N
MW427.50 g/mol
LogP4.68
Rot. Bonds5

About (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 67667123) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID67667123
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCCc1c(OCc2ccccn2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2C
InChIInChI=1S/C26H25N3O3/c1-3-20-22-15-23-25(30)29(19-10-5-4-6-11-19)26(31)28(23)17(2)21(22)12-13-24(20)32-16-18-9-7-8-14-27-18/h4-14,17,23H,3,15-16H2,1-2H3/t17?,23-/m0/s1
InChIKeyKMMJJWCZBMXUQM-VXLWULRPSA-N
XLogP4.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 67667123) is (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is CCc1c(OCc2ccccn2)ccc2c1C[C@H]1C(=O)N(c3ccccc3)C(=O)N1C2C.
What is the InChIKey of (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is KMMJJWCZBMXUQM-VXLWULRPSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-20-22-15-23-25(30)29(19-10-5-4-6-11-19)26(31)28(23)17(2)21(22)12-13-24(20)32-16-18-9-7-8-14-27-18/h4-14,17,23H,3,15-16H2,1-2H3/t17?,23-/m0/s1.
What are the key properties of (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
(10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 427.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-9-ethyl-5-methyl-2-phenyl-8-(pyridin-2-ylmethoxy)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 67667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).