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

C18H24N6O2 — CID 56901926

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cccn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H24N6O2/c25-17-3-2-14-11-22(18(26)12-23-7-1-6-21-23)8-5-16(14)24(17)9-4-15-10-19-13-20-15/h1,6-7,10,13-14,16H,2-5,8-9,11-12H2,(H,19,20)/t14-,16+/m0/s1
InChIKeySJPAMLUELZEIJJ-GOEBONIOSA-N
MW356.43 g/mol
LogP0.69
Rot. Bonds5

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56901926) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-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-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56901926
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cccn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H24N6O2/c25-17-3-2-14-11-22(18(26)12-23-7-1-6-21-23)8-5-16(14)24(17)9-4-15-10-19-13-20-15/h1,6-7,10,13-14,16H,2-5,8-9,11-12H2,(H,19,20)/t14-,16+/m0/s1
InChIKeySJPAMLUELZEIJJ-GOEBONIOSA-N
XLogP0.69
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-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-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56901926) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-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-(2-pyrazol-1-ylacetyl)-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-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(Cn1cccn1)N1CC[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-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SJPAMLUELZEIJJ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-17-3-2-14-11-22(18(26)12-23-7-1-6-21-23)8-5-16(14)24(17)9-4-15-10-19-13-20-15/h1,6-7,10,13-14,16H,2-5,8-9,11-12H2,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 356.43 g/mol, XLogP of 0.69, 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-(2-pyrazol-1-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56901926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).