[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone

C19H21N3O2 — CID 97409892

IUPAC[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C19H21N3O2/c23-18-5-3-14(4-6-18)19(24)22-11-15-7-9-21(12-16(15)13-22)17-2-1-8-20-10-17/h1-6,8,10,15-16,23H,7,9,11-13H2/t15-,16+/m0/s1
InChIKeyHLZYQTWVMZIHOK-JKSUJKDBSA-N
MW323.40 g/mol
LogP2.39
Rot. Bonds2

About [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone

[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 97409892) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID97409892
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C19H21N3O2/c23-18-5-3-14(4-6-18)19(24)22-11-15-7-9-21(12-16(15)13-22)17-2-1-8-20-10-17/h1-6,8,10,15-16,23H,7,9,11-13H2/t15-,16+/m0/s1
InChIKeyHLZYQTWVMZIHOK-JKSUJKDBSA-N
XLogP2.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone (CID 97409892) is [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is HLZYQTWVMZIHOK-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18-5-3-14(4-6-18)19(24)22-11-15-7-9-21(12-16(15)13-22)17-2-1-8-20-10-17/h1-6,8,10,15-16,23H,7,9,11-13H2/t15-,16+/m0/s1.
What are the key properties of [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone?
[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 323.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 97409892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).