[(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

C23H29N3O7 — CID 155875417

IUPAC[(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
SMILESCc1ccc(C(=O)N2C[C@@H](OCc3cccc(C)n3)[C@H]3OCCC[C@H]32)cn1.O=CO.O=CO
InChIInChI=1S/C21H25N3O3.2CH2O2/c1-14-8-9-16(11-22-14)21(25)24-12-19(20-18(24)7-4-10-26-20)27-13-17-6-3-5-15(2)23-17;2*2-1-3/h3,5-6,8-9,11,18-20H,4,7,10,12-13H2,1-2H3;2*1H,(H,2,3)/t18-,19-,20+;;/m1../s1
InChIKeyNAKOSGLTSYGJQQ-FLCBSXKVSA-N
MW459.50 g/mol
LogP2.08
Rot. Bonds4

About [(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

[(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 (PubChem CID 155875417) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155875417
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2C[C@@H](OCc3cccc(C)n3)[C@H]3OCCC[C@H]32)cn1.O=CO.O=CO
InChIInChI=1S/C21H25N3O3.2CH2O2/c1-14-8-9-16(11-22-14)21(25)24-12-19(20-18(24)7-4-10-26-20)27-13-17-6-3-5-15(2)23-17;2*2-1-3/h3,5-6,8-9,11,18-20H,4,7,10,12-13H2,1-2H3;2*1H,(H,2,3)/t18-,19-,20+;;/m1../s1
InChIKeyNAKOSGLTSYGJQQ-FLCBSXKVSA-N
XLogP2.08
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
[(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
[(3S,3aS,7aR)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97461478
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876311
(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155871891
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-chloro-2-pyridinyl)methanone
CID 131687778
[(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139604
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97461638
(3R,3aR,7aS)-1-[(6-methyl-2-pyridinyl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793184
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672902
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833675
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2C[C@@H](OCc3cccc(C)n3)[C@H]3OCCC[C@H]32)cn1.O=CO.O=CO.
What is the InChIKey of [(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?
The InChIKey is NAKOSGLTSYGJQQ-FLCBSXKVSA-N. The full InChI is InChI=1S/C21H25N3O3.2CH2O2/c1-14-8-9-16(11-22-14)21(25)24-12-19(20-18(24)7-4-10-26-20)27-13-17-6-3-5-15(2)23-17;2*2-1-3/h3,5-6,8-9,11,18-20H,4,7,10,12-13H2,1-2H3;2*1H,(H,2,3)/t18-,19-,20+;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 459.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).