[(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

C18H27N3O3 — CID 98777569

IUPAC[(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
SMILESCc1cncc(C(=O)N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C18H27N3O3/c1-13-9-14(11-19-10-13)18(22)21-12-16(23-8-6-20(2)3)17-15(21)5-4-7-24-17/h9-11,15-17H,4-8,12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyZXEUHEJGOWYZFY-IKGGRYGDSA-N
MW333.43 g/mol
LogP1.34
Rot. Bonds5

About [(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

[(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 (PubChem CID 98777569) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98777569
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[(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
SMILESCc1cncc(C(=O)N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C18H27N3O3/c1-13-9-14(11-19-10-13)18(22)21-12-16(23-8-6-20(2)3)17-15(21)5-4-7-24-17/h9-11,15-17H,4-8,12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyZXEUHEJGOWYZFY-IKGGRYGDSA-N
XLogP1.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 133142280
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97365844
[(3R,3aS,6aR)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 134690420
(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
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
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97486533
[(3R,3aS,7aR)-3-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97460290
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97366290
[(3R,3aS,7aR)-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155875417
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cncc(C(=O)N2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of [(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?
The InChIKey is ZXEUHEJGOWYZFY-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-9-14(11-19-10-13)18(22)21-12-16(23-8-6-20(2)3)17-15(21)5-4-7-24-17/h9-11,15-17H,4-8,12H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 333.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).