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

C19H28N2O3 — CID 124802231

IUPAC(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CO[C@@H]2CCN(CCOCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C19H28N2O3/c1-20-19(22)17-11-16-12-21(8-7-18(16)24-14-17)9-10-23-13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,20,22)/t16-,17-,18+/m0/s1
InChIKeyNYKXMGSXIIOZNB-OKZBNKHCSA-N
MW332.44 g/mol
LogP1.68
Rot. Bonds6

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

(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 124802231) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID124802231
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CO[C@@H]2CCN(CCOCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C19H28N2O3/c1-20-19(22)17-11-16-12-21(8-7-18(16)24-14-17)9-10-23-13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,20,22)/t16-,17-,18+/m0/s1
InChIKeyNYKXMGSXIIOZNB-OKZBNKHCSA-N
XLogP1.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388380
(3S,4aS,8aR)-N-methyl-6-[(1-methylindol-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124815692
(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023401
(2S,3aR,7aR)-N-cyclobutyl-6-(2-phenylmethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124785681
(2S,4R)-4-amino-N-methyl-1-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 56719615
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97388013
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
3-[[(3R,3aS,6aS)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155864519
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 124802231) is (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is CNC(=O)[C@@H]1CO[C@@H]2CCN(CCOCc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is NYKXMGSXIIOZNB-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20-19(22)17-11-16-12-21(8-7-18(16)24-14-17)9-10-23-13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,20,22)/t16-,17-,18+/m0/s1.
What are the key properties of (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 124802231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).