1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide

C19H20N4O4 — CID 138679876

IUPAC1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3CC4NC(=O)OC4(C4CC4)C3)nccc2cc1C(N)=O
InChIInChI=1S/C19H20N4O4/c1-26-14-7-12-10(6-13(14)16(20)24)4-5-21-17(12)23-8-15-19(9-23,11-2-3-11)27-18(25)22-15/h4-7,11,15H,2-3,8-9H2,1H3,(H2,20,24)(H,22,25)
InChIKeyJUNAHJLDYOHVIE-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.42
Rot. Bonds4

About 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide

1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide (PubChem CID 138679876) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide
PubChem CID138679876
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3CC4NC(=O)OC4(C4CC4)C3)nccc2cc1C(N)=O
InChIInChI=1S/C19H20N4O4/c1-26-14-7-12-10(6-13(14)16(20)24)4-5-21-17(12)23-8-15-19(9-23,11-2-3-11)27-18(25)22-15/h4-7,11,15H,2-3,8-9H2,1H3,(H2,20,24)(H,22,25)
InChIKeyJUNAHJLDYOHVIE-UHFFFAOYSA-N
XLogP1.42
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide (CID 138679876) is 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(N3CC4NC(=O)OC4(C4CC4)C3)nccc2cc1C(N)=O.
What is the InChIKey of 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is JUNAHJLDYOHVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-26-14-7-12-10(6-13(14)16(20)24)4-5-21-17(12)23-8-15-19(9-23,11-2-3-11)27-18(25)22-15/h4-7,11,15H,2-3,8-9H2,1H3,(H2,20,24)(H,22,25).
What are the key properties of 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide?
1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 138679876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).