2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

C16H26N4O2 — CID 97387787

IUPAC2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCc1ccc(N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)nn1
InChIInChI=1S/C16H26N4O2/c1-12-6-7-15(18-17-12)20-11-14(21-10-8-19(2)3)16-13(20)5-4-9-22-16/h6-7,13-14,16H,4-5,8-11H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyGPVWEFNQKBOFRR-YCPHGPKFSA-N
MW306.41 g/mol
LogP1.10
Rot. Bonds5

About 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 97387787) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID97387787
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCc1ccc(N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)nn1
InChIInChI=1S/C16H26N4O2/c1-12-6-7-15(18-17-12)20-11-14(21-10-8-19(2)3)16-13(20)5-4-9-22-16/h6-7,13-14,16H,4-5,8-11H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyGPVWEFNQKBOFRR-YCPHGPKFSA-N
XLogP1.10
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[[(3R,3aR,7aS)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 133142435
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364838
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171689666
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364853
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840133
[(3S,3aS,7aR)-3-[2-(dimethylamino)ethoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 98777569
N-[(3R,3aR,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyridine-3-carboxamide
CID 133145197
(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-N,N-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 97365333
1-[(3R,3aR,7aS)-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(dimethylamino)ethanone
CID 124807673
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155840273
(4aS,7aS)-N,N-dimethyl-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 125219870
(3S,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021342

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (CID 97387787) is 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is Cc1ccc(N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)nn1.
What is the InChIKey of 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is GPVWEFNQKBOFRR-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-6-7-15(18-17-12)20-11-14(21-10-8-19(2)3)16-13(20)5-4-9-22-16/h6-7,13-14,16H,4-5,8-11H2,1-3H3/t13-,14+,16+/m1/s1.
What are the key properties of 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 306.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97387787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).