1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one

C18H25N3O3 — CID 133142680

IUPAC1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
SMILESCn1cccc1C(=O)N1CC[C@H]2CO[C@H](CN3CCCC3=O)[C@H]2C1
InChIInChI=1S/C18H25N3O3/c1-19-7-2-4-15(19)18(23)21-9-6-13-12-24-16(14(13)10-21)11-20-8-3-5-17(20)22/h2,4,7,13-14,16H,3,5-6,8-12H2,1H3/t13-,14-,16+/m0/s1
InChIKeyZBDMAZGWNBWFSF-OFQRWUPVSA-N
MW331.42 g/mol
LogP1.12
Rot. Bonds3

About 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one

1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 133142680) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
PubChem CID133142680
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
SMILESCn1cccc1C(=O)N1CC[C@H]2CO[C@H](CN3CCCC3=O)[C@H]2C1
InChIInChI=1S/C18H25N3O3/c1-19-7-2-4-15(19)18(23)21-9-6-13-12-24-16(14(13)10-21)11-20-8-3-5-17(20)22/h2,4,7,13-14,16H,3,5-6,8-12H2,1H3/t13-,14-,16+/m0/s1
InChIKeyZBDMAZGWNBWFSF-OFQRWUPVSA-N
XLogP1.12
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97459916
1-[[(3R,3aS,7aS)-5-(2-pyridin-2-ylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 97386772
1-[[(3R,3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one
CID 124812674
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
1-[2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 72901999
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656
(1-methylpyrrol-2-yl)-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]methanone
CID 155881332
(1-methylpyrrol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417627
[4-(fluoromethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126791630
N-[[(3S,3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-3-yl]methyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 155835134
11-(cyclobutylmethyl)-4-(1-methylpyrrole-2-carbonyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131672972
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one (CID 133142680) is 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one is Cn1cccc1C(=O)N1CC[C@H]2CO[C@H](CN3CCCC3=O)[C@H]2C1.
What is the InChIKey of 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZBDMAZGWNBWFSF-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-7-2-4-15(19)18(23)21-9-6-13-12-24-16(14(13)10-21)11-20-8-3-5-17(20)22/h2,4,7,13-14,16H,3,5-6,8-12H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one?
1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,3aR,7aR)-5-(1-methylpyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 133142680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).