(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H26N6O — CID 164639364

IUPAC(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cnc(C)c(N2CC[C@H]3[C@H](CCC(=O)N3CCc3cnc[nH]3)C2)n1
InChIInChI=1S/C19H26N6O/c1-13-9-21-14(2)19(23-13)24-7-6-17-15(11-24)3-4-18(26)25(17)8-5-16-10-20-12-22-16/h9-10,12,15,17H,3-8,11H2,1-2H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyFKNNAIFDPCOXBX-WBVHZDCISA-N
MW354.46 g/mol
LogP1.88
Rot. Bonds4

About (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164639364) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164639364
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cnc(C)c(N2CC[C@H]3[C@H](CCC(=O)N3CCc3cnc[nH]3)C2)n1
InChIInChI=1S/C19H26N6O/c1-13-9-21-14(2)19(23-13)24-7-6-17-15(11-24)3-4-18(26)25(17)8-5-16-10-20-12-22-16/h9-10,12,15,17H,3-8,11H2,1-2H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyFKNNAIFDPCOXBX-WBVHZDCISA-N
XLogP1.88
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164639364) is (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cnc(C)c(N2CC[C@H]3[C@H](CCC(=O)N3CCc3cnc[nH]3)C2)n1.
What is the InChIKey of (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FKNNAIFDPCOXBX-WBVHZDCISA-N. The full InChI is InChI=1S/C19H26N6O/c1-13-9-21-14(2)19(23-13)24-7-6-17-15(11-24)3-4-18(26)25(17)8-5-16-10-20-12-22-16/h9-10,12,15,17H,3-8,11H2,1-2H3,(H,20,22)/t15-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(3,6-dimethylpyrazin-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164639364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).