[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone

C15H23N3O2 — CID 97386761

IUPAC[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3ccc[nH]3)C[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-17(2)9-14-12-8-18(7-5-11(12)10-20-14)15(19)13-4-3-6-16-13/h3-4,6,11-12,14,16H,5,7-10H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyDGSIORAUVQUQSR-SGMGOOAPSA-N
MW277.37 g/mol
LogP1.05
Rot. Bonds3

About [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone

[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97386761) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97386761
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3ccc[nH]3)C[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-17(2)9-14-12-8-18(7-5-11(12)10-20-14)15(19)13-4-3-6-16-13/h3-4,6,11-12,14,16H,5,7-10H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyDGSIORAUVQUQSR-SGMGOOAPSA-N
XLogP1.05
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone (CID 97386761) is [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone is CN(C)C[C@H]1OC[C@@H]2CCN(C(=O)c3ccc[nH]3)C[C@@H]21.
What is the InChIKey of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is DGSIORAUVQUQSR-SGMGOOAPSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(2)9-14-12-8-18(7-5-11(12)10-20-14)15(19)13-4-3-6-16-13/h3-4,6,11-12,14,16H,5,7-10H2,1-2H3/t11-,12-,14+/m0/s1.
What are the key properties of [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 277.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97386761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).