1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone

C19H27N3O2 — CID 97460513

IUPAC1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
SMILESCN(Cc1cccnc1)[C@@H]1CN(C(=O)CC2CC2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H27N3O2/c1-21(12-15-4-2-8-20-11-15)17-13-22(18(23)10-14-6-7-14)16-5-3-9-24-19(16)17/h2,4,8,11,14,16-17,19H,3,5-7,9-10,12-13H2,1H3/t16-,17-,19+/m1/s1
InChIKeyQABSMMVEKBUPJM-LMMKCTJWSA-N
MW329.44 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone

1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone (PubChem CID 97460513) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
PubChem CID97460513
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone
SMILESCN(Cc1cccnc1)[C@@H]1CN(C(=O)CC2CC2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H27N3O2/c1-21(12-15-4-2-8-20-11-15)17-13-22(18(23)10-14-6-7-14)16-5-3-9-24-19(16)17/h2,4,8,11,14,16-17,19H,3,5-7,9-10,12-13H2,1H3/t16-,17-,19+/m1/s1
InChIKeyQABSMMVEKBUPJM-LMMKCTJWSA-N
XLogP2.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone (CID 97460513) is 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone is CN(Cc1cccnc1)[C@@H]1CN(C(=O)CC2CC2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
The InChIKey is QABSMMVEKBUPJM-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21(12-15-4-2-8-20-11-15)17-13-22(18(23)10-14-6-7-14)16-5-3-9-24-19(16)17/h2,4,8,11,14,16-17,19H,3,5-7,9-10,12-13H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone?
1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone has a molecular weight of 329.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-[methyl(pyridin-3-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 97460513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).