[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine

C14H19N3O — CID 68583511

IUPAC[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine
SMILESNCc1cccnc1N1C[C@@H]2C3CCC(O3)[C@@H]2C1
InChIInChI=1S/C14H19N3O/c15-6-9-2-1-5-16-14(9)17-7-10-11(8-17)13-4-3-12(10)18-13/h1-2,5,10-13H,3-4,6-8,15H2/t10-,11+,12?,13?
InChIKeyMMBJCFKEBXIJPG-MPEURRAXSA-N
MW245.33 g/mol
LogP1.15
Rot. Bonds2

About [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine

[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine (PubChem CID 68583511) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine
PubChem CID68583511
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine
SMILESNCc1cccnc1N1C[C@@H]2C3CCC(O3)[C@@H]2C1
InChIInChI=1S/C14H19N3O/c15-6-9-2-1-5-16-14(9)17-7-10-11(8-17)13-4-3-12(10)18-13/h1-2,5,10-13H,3-4,6-8,15H2/t10-,11+,12?,13?
InChIKeyMMBJCFKEBXIJPG-MPEURRAXSA-N
XLogP1.15
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine?
The IUPAC name of [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine (CID 68583511) is [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine?
The canonical SMILES for [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine is NCc1cccnc1N1C[C@@H]2C3CCC(O3)[C@@H]2C1.
What is the InChIKey of [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine?
The InChIKey is MMBJCFKEBXIJPG-MPEURRAXSA-N. The full InChI is InChI=1S/C14H19N3O/c15-6-9-2-1-5-16-14(9)17-7-10-11(8-17)13-4-3-12(10)18-13/h1-2,5,10-13H,3-4,6-8,15H2/t10-,11+,12?,13?.
What are the key properties of [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine?
[2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine has a molecular weight of 245.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 68583511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).