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

C17H29N3O3S — CID 56904335

IUPAC(4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21
InChIInChI=1S/C17H29N3O3S/c1-24-12-2-6-20-15-5-7-19(13-14(15)3-4-16(20)21)17(22)18-8-10-23-11-9-18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyKEVTZWILIDEBNE-LSDHHAIUSA-N
MW355.50 g/mol
LogP1.50
Rot. Bonds4

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

(4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56904335) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56904335
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name(4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCSCCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21
InChIInChI=1S/C17H29N3O3S/c1-24-12-2-6-20-15-5-7-19(13-14(15)3-4-16(20)21)17(22)18-8-10-23-11-9-18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyKEVTZWILIDEBNE-LSDHHAIUSA-N
XLogP1.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56904335) is (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CSCCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KEVTZWILIDEBNE-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-24-12-2-6-20-15-5-7-19(13-14(15)3-4-16(20)21)17(22)18-8-10-23-11-9-18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 355.50 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylsulfanylpropyl)-6-(morpholine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56904335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).