(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H24N6O — CID 133116870

IUPAC(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3cnccn3)CC[C@@H]2N1CCCn1ccnc1
InChIInChI=1S/C18H24N6O/c25-18-3-2-15-13-23(17-12-19-5-6-21-17)10-4-16(15)24(18)9-1-8-22-11-7-20-14-22/h5-7,11-12,14-16H,1-4,8-10,13H2/t15-,16+/m1/s1
InChIKeyUKZKOEMPIYFIQV-CVEARBPZSA-N
MW340.43 g/mol
LogP1.58
Rot. Bonds5

About (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133116870) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133116870
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(c3cnccn3)CC[C@@H]2N1CCCn1ccnc1
InChIInChI=1S/C18H24N6O/c25-18-3-2-15-13-23(17-12-19-5-6-21-17)10-4-16(15)24(18)9-1-8-22-11-7-20-14-22/h5-7,11-12,14-16H,1-4,8-10,13H2/t15-,16+/m1/s1
InChIKeyUKZKOEMPIYFIQV-CVEARBPZSA-N
XLogP1.58
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133116870) is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(c3cnccn3)CC[C@@H]2N1CCCn1ccnc1.
What is the InChIKey of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UKZKOEMPIYFIQV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18-3-2-15-13-23(17-12-19-5-6-21-17)10-4-16(15)24(18)9-1-8-22-11-7-20-14-22/h5-7,11-12,14-16H,1-4,8-10,13H2/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 340.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133116870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).