(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C19H28N2O3 — CID 97388013

IUPAC(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(CCOCc2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-20(2)19(22)16-12-18-17(8-10-24-18)21(13-16)9-11-23-14-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyFKVVXWZJYFDSLL-RCCFBDPRSA-N
MW332.44 g/mol
LogP1.77
Rot. Bonds6

About (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 97388013) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID97388013
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(CCOCc2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-20(2)19(22)16-12-18-17(8-10-24-18)21(13-16)9-11-23-14-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyFKVVXWZJYFDSLL-RCCFBDPRSA-N
XLogP1.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aS,6R,7aS)-4-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124812295
[(3aS,6R,7aS)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 124787966
N,N-dimethyl-2-[(1R,5S)-6-(2-phenylmethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132144
(7R)-N,N-dimethyl-5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 124805243
(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
(2S,4R)-4-amino-N-methyl-1-(2-phenylmethoxyethyl)pyrrolidine-2-carboxamide
CID 56719615
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133137868
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 71484247
N,N-dimethyl-2-[(7S)-5-(2-phenylmethoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 124810265
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-methyl-2-nitroso-1-(2-phenylmethoxyethyl)azetidine
CID 134504603

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (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) is (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(CCOCc2ccccc2)C1.
What is the InChIKey of (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is FKVVXWZJYFDSLL-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20(2)19(22)16-12-18-17(8-10-24-18)21(13-16)9-11-23-14-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3/t16-,17+,18+/m0/s1.
What are the key properties of (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N,N-dimethyl-4-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 97388013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).