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

C16H26N4OS — CID 56882440

IUPAC(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21
InChIInChI=1S/C16H26N4OS/c1-22-10-2-8-20-14-5-9-19(12-15-17-6-7-18-15)11-13(14)3-4-16(20)21/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyUBUSBRMLVZHSEK-UONOGXRCSA-N
MW322.48 g/mol
LogP1.98
Rot. Bonds6

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

(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56882440) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56882440
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21
InChIInChI=1S/C16H26N4OS/c1-22-10-2-8-20-14-5-9-19(12-15-17-6-7-18-15)11-13(14)3-4-16(20)21/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyUBUSBRMLVZHSEK-UONOGXRCSA-N
XLogP1.98
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-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)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56882440) is (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CSCCCN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UBUSBRMLVZHSEK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-22-10-2-8-20-14-5-9-19(12-15-17-6-7-18-15)11-13(14)3-4-16(20)21/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 322.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-(3-methylsulfanylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56882440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).