(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

C22H35N3O3 — CID 133137868

IUPAC(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@@]2(O)CCN(CCCCOCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C22H35N3O3/c1-23(2)21(26)25-14-11-22(27)10-13-24(16-20(22)17-25)12-6-7-15-28-18-19-8-4-3-5-9-19/h3-5,8-9,20,27H,6-7,10-18H2,1-2H3/t20-,22-/m0/s1
InChIKeyXIXRSFYPJLPRLN-UNMCSNQZSA-N
MW389.54 g/mol
LogP2.42
Rot. Bonds7

About (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 133137868) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
PubChem CID133137868
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@@]2(O)CCN(CCCCOCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C22H35N3O3/c1-23(2)21(26)25-14-11-22(27)10-13-24(16-20(22)17-25)12-6-7-15-28-18-19-8-4-3-5-9-19/h3-5,8-9,20,27H,6-7,10-18H2,1-2H3/t20-,22-/m0/s1
InChIKeyXIXRSFYPJLPRLN-UNMCSNQZSA-N
XLogP2.42
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide with MolForge

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Related Compounds

[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72931009
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(2-phenylmethoxyethyl)piperidin-4-ol
CID 72869524
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72933479
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
N,N-dimethyl-2-[(1R,5S)-6-(2-phenylmethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132144
(3S)-3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 97196453
(4aS,8aS)-7-(4,6-dimethoxypyrimidin-2-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133127433
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
CID 135098288
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The IUPAC name of (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) is (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The canonical SMILES for (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is CN(C)C(=O)N1CC[C@@]2(O)CCN(CCCCOCc3ccccc3)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The InChIKey is XIXRSFYPJLPRLN-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-23(2)21(26)25-14-11-22(27)10-13-24(16-20(22)17-25)12-6-7-15-28-18-19-8-4-3-5-9-19/h3-5,8-9,20,27H,6-7,10-18H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 133137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).