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

C18H24N4OS — CID 56908452

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(Cc3ccsc3)CC[C@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C18H24N4OS/c23-18-2-1-15-11-21(10-14-5-8-24-12-14)6-4-17(15)22(18)7-3-16-9-19-13-20-16/h5,8-9,12-13,15,17H,1-4,6-7,10-11H2,(H,19,20)/t15-,17+/m0/s1
InChIKeyNRFAOHVFRPURQD-DOTOQJQBSA-N
MW344.48 g/mol
LogP2.53
Rot. Bonds5

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

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56908452) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56908452
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(Cc3ccsc3)CC[C@H]2N1CCc1cnc[nH]1
InChIInChI=1S/C18H24N4OS/c23-18-2-1-15-11-21(10-14-5-8-24-12-14)6-4-17(15)22(18)7-3-16-9-19-13-20-16/h5,8-9,12-13,15,17H,1-4,6-7,10-11H2,(H,19,20)/t15-,17+/m0/s1
InChIKeyNRFAOHVFRPURQD-DOTOQJQBSA-N
XLogP2.53
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-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 (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56908452) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@H]2CN(Cc3ccsc3)CC[C@H]2N1CCc1cnc[nH]1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NRFAOHVFRPURQD-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-18-2-1-15-11-21(10-14-5-8-24-12-14)6-4-17(15)22(18)7-3-16-9-19-13-20-16/h5,8-9,12-13,15,17H,1-4,6-7,10-11H2,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 344.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophen-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56908452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).