1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile

C18H18N4O3 — CID 138714968

IUPAC1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCC(C)Oc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)nccc2cc1C#N
InChIInChI=1S/C18H18N4O3/c1-10(2)24-15-6-13-11(5-12(15)7-19)3-4-20-17(13)22-8-14-16(9-22)25-18(23)21-14/h3-6,10,14,16H,8-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyFKBKOQLMNDTTDF-GOEBONIOSA-N
MW338.37 g/mol
LogP2.19
Rot. Bonds3

About 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile

1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile (PubChem CID 138714968) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
PubChem CID138714968
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCC(C)Oc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)nccc2cc1C#N
InChIInChI=1S/C18H18N4O3/c1-10(2)24-15-6-13-11(5-12(15)7-19)3-4-20-17(13)22-8-14-16(9-22)25-18(23)21-14/h3-6,10,14,16H,8-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyFKBKOQLMNDTTDF-GOEBONIOSA-N
XLogP2.19
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile with MolForge

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Related Compounds

1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile
CID 142602719
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
CID 138679890
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
CID 138679914
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138679951
5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 138680004
7-(cyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138715525
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
CID 138680059
1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
CID 138680232
4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679937
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679845
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinazoline-7-carboxamide
CID 138679820
1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 138679816

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The IUPAC name of 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile (CID 138714968) is 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The canonical SMILES for 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile is CC(C)Oc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)nccc2cc1C#N.
What is the InChIKey of 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The InChIKey is FKBKOQLMNDTTDF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10(2)24-15-6-13-11(5-12(15)7-19)3-4-20-17(13)22-8-14-16(9-22)25-18(23)21-14/h3-6,10,14,16H,8-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1.
What are the key properties of 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 138714968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).