(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C16H23N5O2 — CID 97379964

IUPAC(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1noc(C[C@@H]2COC[C@H]3CN(Cc4cnn(C)c4)C[C@@H]23)n1
InChIInChI=1S/C16H23N5O2/c1-11-18-16(23-19-11)3-13-9-22-10-14-7-21(8-15(13)14)6-12-4-17-20(2)5-12/h4-5,13-15H,3,6-10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyORECSWVESKBZDI-KFWWJZLASA-N
MW317.39 g/mol
LogP1.05
Rot. Bonds4

About (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 97379964) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID97379964
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1noc(C[C@@H]2COC[C@H]3CN(Cc4cnn(C)c4)C[C@@H]23)n1
InChIInChI=1S/C16H23N5O2/c1-11-18-16(23-19-11)3-13-9-22-10-14-7-21(8-15(13)14)6-12-4-17-20(2)5-12/h4-5,13-15H,3,6-10H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyORECSWVESKBZDI-KFWWJZLASA-N
XLogP1.05
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 56818841
5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole
CID 72853245
3-(1-Methylpyrazol-4-yl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 81718244
3-[2-(Cyclopentylmethoxy)ethyl]-5-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]-1,2,4-oxadiazole
CID 91920798
1-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 94526813
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 94526814
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97365069
(2R,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369591
(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369791
(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97380877
(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97380928
5-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97435564

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 97379964) is (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Cc1noc(C[C@@H]2COC[C@H]3CN(Cc4cnn(C)c4)C[C@@H]23)n1.
What is the InChIKey of (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is ORECSWVESKBZDI-KFWWJZLASA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-18-16(23-19-11)3-13-9-22-10-14-7-21(8-15(13)14)6-12-4-17-20(2)5-12/h4-5,13-15H,3,6-10H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 317.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 97379964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).