(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C16H19N5O3 — CID 136586377

IUPAC(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)c2ccc(Cn3ccnn3)o2)C1=O
InChIInChI=1S/C16H19N5O3/c1-19-10-13-12(15(19)22)3-2-7-21(13)16(23)14-5-4-11(24-14)9-20-8-6-17-18-20/h4-6,8,12-13H,2-3,7,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyCFMUCNPWSTYPRB-CHWSQXEVSA-N
MW329.36 g/mol
LogP0.61
Rot. Bonds3

About (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 136586377) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID136586377
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)c2ccc(Cn3ccnn3)o2)C1=O
InChIInChI=1S/C16H19N5O3/c1-19-10-13-12(15(19)22)3-2-7-21(13)16(23)14-5-4-11(24-14)9-20-8-6-17-18-20/h4-6,8,12-13H,2-3,7,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyCFMUCNPWSTYPRB-CHWSQXEVSA-N
XLogP0.61
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone
CID 167778492
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 133111134
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 102738213
N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
CID 154873672
[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 97195443
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066963
(1S,11R)-2-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carbonyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201232
(4aR,7aS)-6-methyl-N-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 167805475
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 79030798
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 72905265
1-benzofuran-2-yl-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949540

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 136586377) is (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2[C@@H](CCCN2C(=O)c2ccc(Cn3ccnn3)o2)C1=O.
What is the InChIKey of (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CFMUCNPWSTYPRB-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19-10-13-12(15(19)22)3-2-7-21(13)16(23)14-5-4-11(24-14)9-20-8-6-17-18-20/h4-6,8,12-13H,2-3,7,9-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 329.36 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136586377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).