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

C19H25ClN2O4 — CID 155872048

IUPAC(3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cccc(Cl)c1C)C2
InChIInChI=1S/C19H25ClN2O4/c1-13-14(4-3-5-15(13)20)17(23)22-9-6-16-19(12-22,7-10-26-16)18(24)21-8-11-25-2/h3-5,16H,6-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1
InChIKeyIAWWDEHYHJXGTM-VQIMIIECSA-N
MW380.87 g/mol
LogP2.03
Rot. Bonds5

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

(3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (PubChem CID 155872048) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
PubChem CID155872048
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name(3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESCOCCNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cccc(Cl)c1C)C2
InChIInChI=1S/C19H25ClN2O4/c1-13-14(4-3-5-15(13)20)17(23)22-9-6-16-19(12-22,7-10-26-16)18(24)21-8-11-25-2/h3-5,16H,6-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1
InChIKeyIAWWDEHYHJXGTM-VQIMIIECSA-N
XLogP2.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The IUPAC name of (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (CID 155872048) is (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.
What is the SMILES notation for (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The canonical SMILES for (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is COCCNC(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1cccc(Cl)c1C)C2.
What is the InChIKey of (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The InChIKey is IAWWDEHYHJXGTM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-13-14(4-3-5-15(13)20)17(23)22-9-6-16-19(12-22,7-10-26-16)18(24)21-8-11-25-2/h3-5,16H,6-12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1.
What are the key properties of (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
(3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide has a molecular weight of 380.87 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(3-chloro-2-methylbenzoyl)-N-(2-methoxyethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is sourced from PubChem (CID 155872048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).