[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone

C19H26N2O3 — CID 97461550

IUPAC[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H](OCC2CCCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c22-19(15-8-3-4-10-20-15)21-12-17(18-16(21)9-5-11-23-18)24-13-14-6-1-2-7-14/h3-4,8,10,14,16-18H,1-2,5-7,9,11-13H2/t16-,17+,18+/m1/s1
InChIKeyKSSZPOGVVWDBNJ-SQNIBIBYSA-N
MW330.43 g/mol
LogP2.66
Rot. Bonds4

About [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone

[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone (PubChem CID 97461550) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
PubChem CID97461550
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H](OCC2CCCC2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c22-19(15-8-3-4-10-20-15)21-12-17(18-16(21)9-5-11-23-18)24-13-14-6-1-2-7-14/h3-4,8,10,14,16-18H,1-2,5-7,9,11-13H2/t16-,17+,18+/m1/s1
InChIKeyKSSZPOGVVWDBNJ-SQNIBIBYSA-N
XLogP2.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
CID 97461558
[(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
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
CID 97366372
[(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,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
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
[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone (CID 97461550) is [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@H](OCC2CCCC2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone?
The InChIKey is KSSZPOGVVWDBNJ-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-19(15-8-3-4-10-20-15)21-12-17(18-16(21)9-5-11-23-18)24-13-14-6-1-2-7-14/h3-4,8,10,14,16-18H,1-2,5-7,9,11-13H2/t16-,17+,18+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone?
[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone has a molecular weight of 330.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97461550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).