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

C17H28N4O2 — CID 56889897

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21
InChIInChI=1S/C17H28N4O2/c1-13-15(19-12-18-13)11-20-8-6-16-14(10-20)4-5-17(22)21(16)7-3-9-23-2/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
InChIKeyHZUQDWHSTIJFCV-GOEBONIOSA-N
MW320.44 g/mol
LogP1.57
Rot. Bonds6

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

(4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56889897) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56889897
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21
InChIInChI=1S/C17H28N4O2/c1-13-15(19-12-18-13)11-20-8-6-16-14(10-20)4-5-17(22)21(16)7-3-9-23-2/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
InChIKeyHZUQDWHSTIJFCV-GOEBONIOSA-N
XLogP1.57
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56889897) is (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(Cc3nc[nH]c3C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HZUQDWHSTIJFCV-GOEBONIOSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-15(19-12-18-13)11-20-8-6-16-14(10-20)4-5-17(22)21(16)7-3-9-23-2/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56889897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).