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

C19H28N4O3 — CID 72878418

IUPAC(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C19H28N4O3/c1-21(2)18(25)23-11-8-19(26)7-10-22(13-16(19)14-23)17(24)6-5-15-4-3-9-20-12-15/h3-4,9,12,16,26H,5-8,10-11,13-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyAEBVPZFUPJINRZ-VQIMIIECSA-N
MW360.46 g/mol
LogP0.98
Rot. Bonds3

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

(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 72878418) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
PubChem CID72878418
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CCc3cccnc3)C[C@@H]2C1
InChIInChI=1S/C19H28N4O3/c1-21(2)18(25)23-11-8-19(26)7-10-22(13-16(19)14-23)17(24)6-5-15-4-3-9-20-12-15/h3-4,9,12,16,26H,5-8,10-11,13-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyAEBVPZFUPJINRZ-VQIMIIECSA-N
XLogP0.98
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
CID 72880211
(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
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 125003770
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 70772789
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
1-[(2R)-2-[3-(dimethylamino)pyrazin-2-yl]morpholin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 125010165
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (CID 72878418) is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.
What is the SMILES notation for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The canonical SMILES for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is CN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CCc3cccnc3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The InChIKey is AEBVPZFUPJINRZ-VQIMIIECSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-21(2)18(25)23-11-8-19(26)7-10-22(13-16(19)14-23)17(24)6-5-15-4-3-9-20-12-15/h3-4,9,12,16,26H,5-8,10-11,13-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 72878418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).