6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20ClN3O2 — CID 167417316

IUPAC6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILES[C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-24-20-5-4-16(11-19(20)23)28-17-9-13-7-15(8-14(13)10-17)26-12-21-18(22(26)27)3-2-6-25-21/h2-6,11,13-15,17H,7-10,12H2
InChIKeyJBDWHVSYQSJENX-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.88
Rot. Bonds3

About 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167417316) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167417316
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILES[C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-24-20-5-4-16(11-19(20)23)28-17-9-13-7-15(8-14(13)10-17)26-12-21-18(22(26)27)3-2-6-25-21/h2-6,11,13-15,17H,7-10,12H2
InChIKeyJBDWHVSYQSJENX-UHFFFAOYSA-N
XLogP4.88
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167417316) is 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is [C-]#[N+]c1ccc(OC2CC3CC(N4Cc5ncccc5C4=O)CC3C2)cc1Cl.
What is the InChIKey of 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JBDWHVSYQSJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-24-20-5-4-16(11-19(20)23)28-17-9-13-7-15(8-14(13)10-17)26-12-21-18(22(26)27)3-2-6-25-21/h2-6,11,13-15,17H,7-10,12H2.
What are the key properties of 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 393.87 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).