[(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

C18H21N3O2 — CID 97377284

IUPAC[(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
SMILESO=C(c1ccco1)N1C[C@H]2CCCN(Cc3ccccn3)[C@H]2C1
InChIInChI=1S/C18H21N3O2/c22-18(17-7-4-10-23-17)21-11-14-5-3-9-20(16(14)13-21)12-15-6-1-2-8-19-15/h1-2,4,6-8,10,14,16H,3,5,9,11-13H2/t14-,16+/m1/s1
InChIKeyRNWRWZNSWKDLHQ-ZBFHGGJFSA-N
MW311.38 g/mol
LogP2.41
Rot. Bonds3

About [(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

[(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 (PubChem CID 97377284) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97377284
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(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
SMILESO=C(c1ccco1)N1C[C@H]2CCCN(Cc3ccccn3)[C@H]2C1
InChIInChI=1S/C18H21N3O2/c22-18(17-7-4-10-23-17)21-11-14-5-3-9-20(16(14)13-21)12-15-6-1-2-8-19-15/h1-2,4,6-8,10,14,16H,3,5,9,11-13H2/t14-,16+/m1/s1
InChIKeyRNWRWZNSWKDLHQ-ZBFHGGJFSA-N
XLogP2.41
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Launch Full Analysis

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
furan-2-yl-[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131639426
[(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
[(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
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339030
[(5aS,8aS)-1-(naphthalen-1-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-pyridin-2-ylmethanone
CID 95858360
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079
[(4aR,8aS)-6-(furan-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-quinolin-6-ylmethanone
CID 42432948
furan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 759046

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccco1)N1C[C@H]2CCCN(Cc3ccccn3)[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is RNWRWZNSWKDLHQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(17-7-4-10-23-17)21-11-14-5-3-9-20(16(14)13-21)12-15-6-1-2-8-19-15/h1-2,4,6-8,10,14,16H,3,5,9,11-13H2/t14-,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 311.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97377284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).