2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide

C17H26N4O3 — CID 97387201

IUPAC2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
SMILESCc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O3/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3/h8-9,13-15H,4-7,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyKOGNICPAENBKGS-ILXRZTDVSA-N
MW334.42 g/mol
LogP1.02
Rot. Bonds5

About 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide

2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97387201) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
PubChem CID97387201
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
SMILESCc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1
InChIInChI=1S/C17H26N4O3/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3/h8-9,13-15H,4-7,10-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyKOGNICPAENBKGS-ILXRZTDVSA-N
XLogP1.02
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide (CID 97387201) is 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide is Cc1cnc(N2CC[C@@H]3O[C@@H](COCC(=O)N(C)C)CC[C@@H]32)nc1.
What is the InChIKey of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is KOGNICPAENBKGS-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-8-18-17(19-9-12)21-7-6-15-14(21)5-4-13(24-15)10-23-11-16(22)20(2)3/h8-9,13-15H,4-7,10-11H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 334.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97387201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).