(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

C17H25N3O3 — CID 97387983

IUPAC(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCCOCCN1C[C@H](C(=O)Nc2cccnc2)[C@@H]2CCO[C@@H]2C1
InChIInChI=1S/C17H25N3O3/c1-2-22-9-7-20-11-15(14-5-8-23-16(14)12-20)17(21)19-13-4-3-6-18-10-13/h3-4,6,10,14-16H,2,5,7-9,11-12H2,1H3,(H,19,21)/t14-,15-,16+/m0/s1
InChIKeyWKRQZADHMQJCPI-HRCADAONSA-N
MW319.40 g/mol
LogP1.39
Rot. Bonds6

About (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide

(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (PubChem CID 97387983) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
PubChem CID97387983
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
SMILESCCOCCN1C[C@H](C(=O)Nc2cccnc2)[C@@H]2CCO[C@@H]2C1
InChIInChI=1S/C17H25N3O3/c1-2-22-9-7-20-11-15(14-5-8-23-16(14)12-20)17(21)19-13-4-3-6-18-10-13/h3-4,6,10,14-16H,2,5,7-9,11-12H2,1H3,(H,19,21)/t14-,15-,16+/m0/s1
InChIKeyWKRQZADHMQJCPI-HRCADAONSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide (CID 97387983) is (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is CCOCCN1C[C@H](C(=O)Nc2cccnc2)[C@@H]2CCO[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
The InChIKey is WKRQZADHMQJCPI-HRCADAONSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-22-9-7-20-11-15(14-5-8-23-16(14)12-20)17(21)19-13-4-3-6-18-10-13/h3-4,6,10,14-16H,2,5,7-9,11-12H2,1H3,(H,19,21)/t14-,15-,16+/m0/s1.
What are the key properties of (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide?
(3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-(2-ethoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 97387983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).