[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H24N4O — CID 44512892

IUPAC[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O/c26-21(24-6-5-15-3-1-2-4-16(15)12-24)17-7-20(11-23-8-17)25-13-18-9-22-10-19(18)14-25/h1-4,7-8,11,18-19,22H,5-6,9-10,12-14H2/t18-,19+
InChIKeyJWKDBRKIWJOAOQ-KDURUIRLSA-N
MW348.45 g/mol
LogP1.94
Rot. Bonds2

About [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 44512892) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID44512892
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O/c26-21(24-6-5-15-3-1-2-4-16(15)12-24)17-7-20(11-23-8-17)25-13-18-9-22-10-19(18)14-25/h1-4,7-8,11,18-19,22H,5-6,9-10,12-14H2/t18-,19+
InChIKeyJWKDBRKIWJOAOQ-KDURUIRLSA-N
XLogP1.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 44512892) is [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cncc(N2C[C@H]3CNC[C@H]3C2)c1)N1CCc2ccccc2C1.
What is the InChIKey of [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JWKDBRKIWJOAOQ-KDURUIRLSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(24-6-5-15-3-1-2-4-16(15)12-24)17-7-20(11-23-8-17)25-13-18-9-22-10-19(18)14-25/h1-4,7-8,11,18-19,22H,5-6,9-10,12-14H2/t18-,19+.
What are the key properties of [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 44512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).