[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone

C17H25N3O3 — CID 135103232

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)ccn1
InChIInChI=1S/C17H25N3O3/c1-19-8-3-5-17(12-21)6-9-20(11-14(17)19)16(22)13-4-7-18-15(10-13)23-2/h4,7,10,14,21H,3,5-6,8-9,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyOSHQTVUTZSGNDM-RHSMWYFYSA-N
MW319.40 g/mol
LogP1.01
Rot. Bonds3

About [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 135103232) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
PubChem CID135103232
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)ccn1
InChIInChI=1S/C17H25N3O3/c1-19-8-3-5-17(12-21)6-9-20(11-14(17)19)16(22)13-4-7-18-15(10-13)23-2/h4,7,10,14,21H,3,5-6,8-9,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyOSHQTVUTZSGNDM-RHSMWYFYSA-N
XLogP1.01
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 135107961
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 135119771
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 135105249
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 135095838
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 135120025
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 135120241

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone (CID 135103232) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)ccn1.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is OSHQTVUTZSGNDM-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19-8-3-5-17(12-21)6-9-20(11-14(17)19)16(22)13-4-7-18-15(10-13)23-2/h4,7,10,14,21H,3,5-6,8-9,11-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 319.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 135103232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).