(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C20H30N2O3 — CID 97367029

IUPAC(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCOCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H30N2O3/c1-21(2)20(23)17-9-12-25-19-8-10-22(14-18(17)19)11-13-24-15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyLJIVKFIVKVQQJR-CEXWTWQISA-N
MW346.47 g/mol
LogP2.02
Rot. Bonds6

About (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367029) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367029
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCOCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H30N2O3/c1-21(2)20(23)17-9-12-25-19-8-10-22(14-18(17)19)11-13-24-15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyLJIVKFIVKVQQJR-CEXWTWQISA-N
XLogP2.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367029) is (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(CCOCc3ccccc3)C[C@H]21.
What is the InChIKey of (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is LJIVKFIVKVQQJR-CEXWTWQISA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21(2)20(23)17-9-12-25-19-8-10-22(14-18(17)19)11-13-24-15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N,N-dimethyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).