(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

C17H25N3O3 — CID 97362717

IUPAC(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccncc1)C2
InChIInChI=1S/C17H25N3O3/c1-22-11-8-19-16(21)17-5-10-23-15(17)4-9-20(13-17)12-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,21)/t15-,17-/m1/s1
InChIKeySDYQTTVDKUGQNL-NVXWUHKLSA-N
MW319.40 g/mol
LogP0.83
Rot. Bonds6

About (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (PubChem CID 97362717) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
PubChem CID97362717
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccncc1)C2
InChIInChI=1S/C17H25N3O3/c1-22-11-8-19-16(21)17-5-10-23-15(17)4-9-20(13-17)12-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,21)/t15-,17-/m1/s1
InChIKeySDYQTTVDKUGQNL-NVXWUHKLSA-N
XLogP0.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The IUPAC name of (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (CID 97362717) is (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The canonical SMILES for (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccncc1)C2.
What is the InChIKey of (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The InChIKey is SDYQTTVDKUGQNL-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-22-11-8-19-16(21)17-5-10-23-15(17)4-9-20(13-17)12-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,21)/t15-,17-/m1/s1.
What are the key properties of (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
(3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is sourced from PubChem (CID 97362717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).