7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide

C22H24N4O4 — CID 138679951

IUPAC7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
SMILESNC(=O)c1cc2ccnc(N3CC4NC(=O)OC4C3)c2cc1OC(C1CC1)C1CC1
InChIInChI=1S/C22H24N4O4/c23-20(27)15-7-13-5-6-24-21(26-9-16-18(10-26)30-22(28)25-16)14(13)8-17(15)29-19(11-1-2-11)12-3-4-12/h5-8,11-12,16,18-19H,1-4,9-10H2,(H2,23,27)(H,25,28)
InChIKeyFQSVKWRZJQBODS-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.20
Rot. Bonds6

About 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide

7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide (PubChem CID 138679951) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
PubChem CID138679951
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
SMILESNC(=O)c1cc2ccnc(N3CC4NC(=O)OC4C3)c2cc1OC(C1CC1)C1CC1
InChIInChI=1S/C22H24N4O4/c23-20(27)15-7-13-5-6-24-21(26-9-16-18(10-26)30-22(28)25-16)14(13)8-17(15)29-19(11-1-2-11)12-3-4-12/h5-8,11-12,16,18-19H,1-4,9-10H2,(H2,23,27)(H,25,28)
InChIKeyFQSVKWRZJQBODS-UHFFFAOYSA-N
XLogP2.20
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide?
The IUPAC name of 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) is 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide.
What is the SMILES notation for 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide?
The canonical SMILES for 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide is NC(=O)c1cc2ccnc(N3CC4NC(=O)OC4C3)c2cc1OC(C1CC1)C1CC1.
What is the InChIKey of 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide?
The InChIKey is FQSVKWRZJQBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-20(27)15-7-13-5-6-24-21(26-9-16-18(10-26)30-22(28)25-16)14(13)8-17(15)29-19(11-1-2-11)12-3-4-12/h5-8,11-12,16,18-19H,1-4,9-10H2,(H2,23,27)(H,25,28).
What are the key properties of 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide?
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide is sourced from PubChem (CID 138679951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).