(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C20H28N4O2 — CID 110156023

IUPAC(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1c(CN2CC[C@@H]3O[C@@](C)(COc4cccnc4)C[C@@H]3C2)cnn1C
InChIInChI=1S/C20H28N4O2/c1-15-17(10-22-23(15)3)13-24-8-6-19-16(12-24)9-20(2,26-19)14-25-18-5-4-7-21-11-18/h4-5,7,10-11,16,19H,6,8-9,12-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyWRGJUAAAUCNWFW-LSTHTHJFSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds5

About (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 110156023) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID110156023
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCc1c(CN2CC[C@@H]3O[C@@](C)(COc4cccnc4)C[C@@H]3C2)cnn1C
InChIInChI=1S/C20H28N4O2/c1-15-17(10-22-23(15)3)13-24-8-6-19-16(12-24)9-20(2,26-19)14-25-18-5-4-7-21-11-18/h4-5,7,10-11,16,19H,6,8-9,12-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyWRGJUAAAUCNWFW-LSTHTHJFSA-N
XLogP2.57
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 110156023) is (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is Cc1c(CN2CC[C@@H]3O[C@@](C)(COc4cccnc4)C[C@@H]3C2)cnn1C.
What is the InChIKey of (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is WRGJUAAAUCNWFW-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-17(10-22-23(15)3)13-24-8-6-19-16(12-24)9-20(2,26-19)14-25-18-5-4-7-21-11-18/h4-5,7,10-11,16,19H,6,8-9,12-14H2,1-3H3/t16-,19+,20-/m1/s1.
What are the key properties of (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 356.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aS)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(pyridin-3-yloxymethyl)-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 110156023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).