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

C18H26N6O — CID 56913869

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-10-14(8-21-22)11-23-6-5-17-15(12-23)2-3-18(25)24(17)7-4-16-9-19-13-20-16/h8-10,13,15,17H,2-7,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyWIEZLEXQQOUPSF-DOTOQJQBSA-N
MW342.45 g/mol
LogP1.20
Rot. Bonds5

About (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56913869) 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-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56913869
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)cn1
InChIInChI=1S/C18H26N6O/c1-22-10-14(8-21-22)11-23-6-5-17-15(12-23)2-3-18(25)24(17)7-4-16-9-19-13-20-16/h8-10,13,15,17H,2-7,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeyWIEZLEXQQOUPSF-DOTOQJQBSA-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162662124
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56885865
(4aS*,8aR*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903740
(4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56908246
1-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 155558562
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885048
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-pyrazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56901926
(4aS*,8aR*)-6-[(5-amino-1H-tetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70750925
(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72907073
(6R)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97115767
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(5-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97145546
(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one
CID 164640415

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56913869) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cnc[nH]3)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WIEZLEXQQOUPSF-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-10-14(8-21-22)11-23-6-5-17-15(12-23)2-3-18(25)24(17)7-4-16-9-19-13-20-16/h8-10,13,15,17H,2-7,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-[(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56913869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).