(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

C19H29N3O2 — CID 124911750

IUPAC(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
SMILESc1cc(CO[C@@H]2CN(CCN3CCCC3)[C@H]3CCCO[C@@H]23)ccn1
InChIInChI=1S/C19H29N3O2/c1-2-10-21(9-1)11-12-22-14-18(19-17(22)4-3-13-23-19)24-15-16-5-7-20-8-6-16/h5-8,17-19H,1-4,9-15H2/t17-,18+,19+/m0/s1
InChIKeySVHFJEBVLWKHBT-IPMKNSEASA-N
MW331.46 g/mol
LogP1.93
Rot. Bonds6

About (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

(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 (PubChem CID 124911750) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124911750
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(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
SMILESc1cc(CO[C@@H]2CN(CCN3CCCC3)[C@H]3CCCO[C@@H]23)ccn1
InChIInChI=1S/C19H29N3O2/c1-2-10-21(9-1)11-12-22-14-18(19-17(22)4-3-13-23-19)24-15-16-5-7-20-8-6-16/h5-8,17-19H,1-4,9-15H2/t17-,18+,19+/m0/s1
InChIKeySVHFJEBVLWKHBT-IPMKNSEASA-N
XLogP1.93
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(4aS,7S,7aR)-4-(2-phenylethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875865
[(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)-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
[(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
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
[(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
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155853781
[(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
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc(CO[C@@H]2CN(CCN3CCCC3)[C@H]3CCCO[C@@H]23)ccn1.
What is the InChIKey of (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?
The InChIKey is SVHFJEBVLWKHBT-IPMKNSEASA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-10-21(9-1)11-12-22-14-18(19-17(22)4-3-13-23-19)24-15-16-5-7-20-8-6-16/h5-8,17-19H,1-4,9-15H2/t17-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124911750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).