[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone

C18H26N2O3 — CID 97377295

IUPAC[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@H]2CCCN(CC3CCOCC3)[C@H]2C1
InChIInChI=1S/C18H26N2O3/c21-18(17-4-2-8-23-17)20-12-15-3-1-7-19(16(15)13-20)11-14-5-9-22-10-6-14/h2,4,8,14-16H,1,3,5-7,9-13H2/t15-,16+/m1/s1
InChIKeyQXAVGKNTRGHUGZ-CVEARBPZSA-N
MW318.42 g/mol
LogP2.24
Rot. Bonds3

About [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone

[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone (PubChem CID 97377295) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
PubChem CID97377295
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1C[C@H]2CCCN(CC3CCOCC3)[C@H]2C1
InChIInChI=1S/C18H26N2O3/c21-18(17-4-2-8-23-17)20-12-15-3-1-7-19(16(15)13-20)11-14-5-9-22-10-6-14/h2,4,8,14-16H,1,3,5-7,9-13H2/t15-,16+/m1/s1
InChIKeyQXAVGKNTRGHUGZ-CVEARBPZSA-N
XLogP2.24
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(4aS,7aS)-1-(furan-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 124787613
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459000
[(4aR,7aR)-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377284
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
[7-(cyclopropylmethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(furan-2-yl)methanone
CID 131656186
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
CID 118754330
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
[(3aR,6aR)-1-(furan-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 124787875
2-[1-(furan-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605217
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-2-yl)methanone
CID 97377474

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone (CID 97377295) is [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1C[C@H]2CCCN(CC3CCOCC3)[C@H]2C1.
What is the InChIKey of [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
The InChIKey is QXAVGKNTRGHUGZ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-18(17-4-2-8-23-17)20-12-15-3-1-7-19(16(15)13-20)11-14-5-9-22-10-6-14/h2,4,8,14-16H,1,3,5-7,9-13H2/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone?
[(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone has a molecular weight of 318.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-1-(oxan-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97377295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).