6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile

C18H18N4O4 — CID 97474042

IUPAC6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
SMILESCc1ncoc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1
InChIInChI=1S/C18H18N4O4/c1-12-16(26-11-21-12)17(23)22-6-14-7-24-9-18(14,8-22)10-25-15-3-2-13(4-19)5-20-15/h2-3,5,11,14H,6-10H2,1H3/t14-,18+/m1/s1
InChIKeyAPBKXDKAOSUDRW-KDOFPFPSSA-N
MW354.37 g/mol
LogP1.42
Rot. Bonds4

About 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile

6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 97474042) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
PubChem CID97474042
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
SMILESCc1ncoc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1
InChIInChI=1S/C18H18N4O4/c1-12-16(26-11-21-12)17(23)22-6-14-7-24-9-18(14,8-22)10-25-15-3-2-13(4-19)5-20-15/h2-3,5,11,14H,6-10H2,1H3/t14-,18+/m1/s1
InChIKeyAPBKXDKAOSUDRW-KDOFPFPSSA-N
XLogP1.42
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(3aR,6aR)-5-[2-(furan-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
CID 97421345
[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421206
6-[[(3aS,6aS)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile
CID 124785156
[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124809858
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 157018225
[(3aS,6aS)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 124893256
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825719
N-(5-cyano-2-pyridinyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 79502806
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 124795109
[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 91921993

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile (CID 97474042) is 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile is Cc1ncoc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1.
What is the InChIKey of 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is APBKXDKAOSUDRW-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-16(26-11-21-12)17(23)22-6-14-7-24-9-18(14,8-22)10-25-15-3-2-13(4-19)5-20-15/h2-3,5,11,14H,6-10H2,1H3/t14-,18+/m1/s1.
What are the key properties of 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile?
6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,6aR)-5-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 97474042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).