1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide

C17H18N4O4 — CID 138680023

IUPAC1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@@H]3C)nccc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-8-14-12(20-17(23)25-14)7-21(8)16-10-6-13(24-2)11(15(18)22)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H2,18,22)(H,20,23)/t8-,12+,14-/m0/s1
InChIKeySLDRZUGXHOGBQY-PELMWDNLSA-N
MW342.36 g/mol
LogP1.03
Rot. Bonds3

About 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide

1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 138680023) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
PubChem CID138680023
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@@H]3C)nccc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-8-14-12(20-17(23)25-14)7-21(8)16-10-6-13(24-2)11(15(18)22)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H2,18,22)(H,20,23)/t8-,12+,14-/m0/s1
InChIKeySLDRZUGXHOGBQY-PELMWDNLSA-N
XLogP1.03
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide (CID 138680023) is 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(N3C[C@H]4NC(=O)O[C@H]4[C@@H]3C)nccc2cc1C(N)=O.
What is the InChIKey of 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is SLDRZUGXHOGBQY-PELMWDNLSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-8-14-12(20-17(23)25-14)7-21(8)16-10-6-13(24-2)11(15(18)22)5-9(10)3-4-19-16/h3-6,8,12,14H,7H2,1-2H3,(H2,18,22)(H,20,23)/t8-,12+,14-/m0/s1.
What are the key properties of 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide?
1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 138680023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).