5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione

C18H26N4O5 — CID 70729899

IUPAC5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3cn(C)c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H26N4O5/c1-20-11-13(16(24)19-18(20)26)17(25)21-8-6-14-12(10-21)4-5-15(23)22(14)7-3-9-27-2/h11-12,14H,3-10H2,1-2H3,(H,19,24,26)/t12-,14+/m0/s1
InChIKeyVEYBQALJHJILRG-GXTWGEPZSA-N
MW378.43 g/mol
LogP-0.44
Rot. Bonds5

About 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 70729899) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID70729899
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3cn(C)c(=O)[nH]c3=O)CC[C@H]21
InChIInChI=1S/C18H26N4O5/c1-20-11-13(16(24)19-18(20)26)17(25)21-8-6-14-12(10-21)4-5-15(23)22(14)7-3-9-27-2/h11-12,14H,3-10H2,1-2H3,(H,19,24,26)/t12-,14+/m0/s1
InChIKeyVEYBQALJHJILRG-GXTWGEPZSA-N
XLogP-0.44
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione 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 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione (CID 70729899) is 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione is COCCCN1C(=O)CC[C@H]2CN(C(=O)c3cn(C)c(=O)[nH]c3=O)CC[C@H]21.
What is the InChIKey of 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is VEYBQALJHJILRG-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-20-11-13(16(24)19-18(20)26)17(25)21-8-6-14-12(10-21)4-5-15(23)22(14)7-3-9-27-2/h11-12,14H,3-10H2,1-2H3,(H,19,24,26)/t12-,14+/m0/s1.
What are the key properties of 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70729899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).