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

C18H26N6O — CID 56885865

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H26N6O/c1-22-9-6-20-17(22)12-23-7-5-16-14(11-23)2-3-18(25)24(16)8-4-15-10-19-13-21-15/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3,(H,19,21)/t14-,16+/m0/s1
InChIKeyHASGBCSVPJIAPK-GOEBONIOSA-N
MW342.45 g/mol
LogP1.20
Rot. Bonds5

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885865) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885865
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H26N6O/c1-22-9-6-20-17(22)12-23-7-5-16-14(11-23)2-3-18(25)24(16)8-4-15-10-19-13-21-15/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3,(H,19,21)/t14-,16+/m0/s1
InChIKeyHASGBCSVPJIAPK-GOEBONIOSA-N
XLogP1.20
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-1-[(2S)-2-(2S)-6-oxohexahydro-2-pyridinylcarboxamido]-3-(2-isopropyl-1H-imidazolyl)propanoyl]-azalone-2-carboxamide
CID 44422085
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 44326378
(2S)-1-[(2S)-2-(2S)-6-oxohexahydro-2-pyridinylcarboxamido]-3-(2-cyclohexyl-1H-imidazolyl)propanoyl]-azalone-2-carboxamide
CID 44422091
(3R,4R)-4-(2-ethyl-5-methyl-1H-imidazol-4-yl)-1-methyl-N-(2-pyrazin-2-ylethyl)pyrrolidine-3-carboxamide
CID 56871991
(4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56908246
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56913869
8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
8-(1H-imidazol-2-ylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70713311
N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide
CID 70715593
8-[2-(1H-Imidazol-4-YL)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 70725268
8-(N,N-dimethylglycyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755439
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70731462

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885865) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1ccnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HASGBCSVPJIAPK-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-9-6-20-17(22)12-23-7-5-16-14(11-23)2-3-18(25)24(16)8-4-15-10-19-13-21-15/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3,(H,19,21)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 342.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).