1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one

C20H24N4O3 — CID 131682134

IUPAC1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCc1cncnc1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H24N4O3/c25-19(4-3-16-10-22-14-23-11-16)24-12-18(20-17(24)2-1-9-26-20)27-13-15-5-7-21-8-6-15/h5-8,10-11,14,17-18,20H,1-4,9,12-13H2/t17-,18+,20+/m1/s1
InChIKeyACJFLPUOYIMUDA-HBFSDRIKSA-N
MW368.44 g/mol
LogP1.78
Rot. Bonds6

About 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one

1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131682134) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131682134
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCc1cncnc1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H24N4O3/c25-19(4-3-16-10-22-14-23-11-16)24-12-18(20-17(24)2-1-9-26-20)27-13-15-5-7-21-8-6-15/h5-8,10-11,14,17-18,20H,1-4,9,12-13H2/t17-,18+,20+/m1/s1
InChIKeyACJFLPUOYIMUDA-HBFSDRIKSA-N
XLogP1.78
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127023481
[(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,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97388264
[(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-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155840136
(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-1-(2-pyrrolidin-1-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124911750
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155864220
(3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833825
(3R,3aS,7aR)-1-(furan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823783
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 97388261
(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
[(4aR,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133139634

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131682134) is 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one is O=C(CCc1cncnc1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is ACJFLPUOYIMUDA-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-19(4-3-16-10-22-14-23-11-16)24-12-18(20-17(24)2-1-9-26-20)27-13-15-5-7-21-8-6-15/h5-8,10-11,14,17-18,20H,1-4,9,12-13H2/t17-,18+,20+/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 368.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131682134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).