2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide

C17H28N4O3 — CID 97379137

IUPAC2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1
InChIInChI=1S/C17H28N4O3/c1-19(2)17(22)12-23-11-14-4-5-15-16(24-14)6-7-21(15)10-13-8-18-20(3)9-13/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyBTTOWSKXFUWLKC-BZUAXINKSA-N
MW336.44 g/mol
LogP0.65
Rot. Bonds6

About 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide

2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97379137) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
PubChem CID97379137
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1
InChIInChI=1S/C17H28N4O3/c1-19(2)17(22)12-23-11-14-4-5-15-16(24-14)6-7-21(15)10-13-8-18-20(3)9-13/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyBTTOWSKXFUWLKC-BZUAXINKSA-N
XLogP0.65
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-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-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide (CID 97379137) is 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-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-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide is CN(C)C(=O)COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.
What is the InChIKey of 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is BTTOWSKXFUWLKC-BZUAXINKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-19(2)17(22)12-23-11-14-4-5-15-16(24-14)6-7-21(15)10-13-8-18-20(3)9-13/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15-,16-/m1/s1.
What are the key properties of 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide?
2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 336.44 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97379137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).