2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone

C25H36N4O3 — CID 155979569

IUPAC2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccnc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)N3CCCC3)OC[C@H]21
InChIInChI=1S/C25H36N4O3/c1-18-7-6-8-26-20(18)16-29-15-19(13-23(30)27-9-2-3-10-27)25-21(29)17-32-22(25)14-24(31)28-11-4-5-12-28/h6-8,19,21-22,25H,2-5,9-17H2,1H3/t19-,21-,22+,25-/m1/s1
InChIKeyDMVUBCNWGDRDDI-XBZNOJLSSA-N
MW440.59 g/mol
LogP2.23
Rot. Bonds6

About 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone

2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 155979569) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID155979569
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccnc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)N3CCCC3)OC[C@H]21
InChIInChI=1S/C25H36N4O3/c1-18-7-6-8-26-20(18)16-29-15-19(13-23(30)27-9-2-3-10-27)25-21(29)17-32-22(25)14-24(31)28-11-4-5-12-28/h6-8,19,21-22,25H,2-5,9-17H2,1H3/t19-,21-,22+,25-/m1/s1
InChIKeyDMVUBCNWGDRDDI-XBZNOJLSSA-N
XLogP2.23
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
CID 155979587
1-[2-(3-methyl-2-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 107147077
2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-2-yl]cyclohexan-1-ol
CID 114339826
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylate
CID 112550209
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 107072167
[(2R)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 103897843
N-cyclopentyl-4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-4-oxobutanamide
CID 46989818
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
N-cyclopropyl-N-[[(2R)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methyl]acetamide
CID 129474004
(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135641

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone (CID 155979569) is 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone is Cc1cccnc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)N3CCCC3)OC[C@H]21.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DMVUBCNWGDRDDI-XBZNOJLSSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-18-7-6-8-26-20(18)16-29-15-19(13-23(30)27-9-2-3-10-27)25-21(29)17-32-22(25)14-24(31)28-11-4-5-12-28/h6-8,19,21-22,25H,2-5,9-17H2,1H3/t19-,21-,22+,25-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 440.59 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155979569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).