1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

C15H24N4O2 — CID 72841631

IUPAC1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCC(=O)N1CC[C@]2(O)CCN(Cc3ncc(C)[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H24N4O2/c1-11-7-16-14(17-11)10-18-5-3-15(21)4-6-19(12(2)20)9-13(15)8-18/h7,13,21H,3-6,8-10H2,1-2H3,(H,16,17)/t13-,15-/m1/s1
InChIKeyPOASBTFMSJWQGJ-UKRRQHHQSA-N
MW292.38 g/mol
LogP0.52
Rot. Bonds2

About 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (PubChem CID 72841631) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
PubChem CID72841631
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCC(=O)N1CC[C@]2(O)CCN(Cc3ncc(C)[nH]3)C[C@@H]2C1
InChIInChI=1S/C15H24N4O2/c1-11-7-16-14(17-11)10-18-5-3-15(21)4-6-19(12(2)20)9-13(15)8-18/h7,13,21H,3-6,8-10H2,1-2H3,(H,16,17)/t13-,15-/m1/s1
InChIKeyPOASBTFMSJWQGJ-UKRRQHHQSA-N
XLogP0.52
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (CID 72841631) is 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is CC(=O)N1CC[C@]2(O)CCN(Cc3ncc(C)[nH]3)C[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The InChIKey is POASBTFMSJWQGJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-11-7-16-14(17-11)10-18-5-3-15(21)4-6-19(12(2)20)9-13(15)8-18/h7,13,21H,3-6,8-10H2,1-2H3,(H,16,17)/t13-,15-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone has a molecular weight of 292.38 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-hydroxy-7-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is sourced from PubChem (CID 72841631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).