ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N3O4+ — CID 11931601

IUPACethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC[C@H]3CCCC[C@@H]32)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C21H29N3O4/c1-2-27-20(25)18-15(22-21(26)23-19(18)17-10-6-12-28-17)13-24-11-5-8-14-7-3-4-9-16(14)24/h6,10,12,14,16,19H,2-5,7-9,11,13H2,1H3,(H2,22,23,26)/p+1/t14-,16+,19+/m1/s1
InChIKeyGVPNTBQERYSEHP-ALKREAHSSA-O
MW388.49 g/mol
LogP1.69
Rot. Bonds5

About ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11931601) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11931601
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Nameethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC[C@H]3CCCC[C@@H]32)NC(=O)N[C@H]1c1ccco1
InChIInChI=1S/C21H29N3O4/c1-2-27-20(25)18-15(22-21(26)23-19(18)17-10-6-12-28-17)13-24-11-5-8-14-7-3-4-9-16(14)24/h6,10,12,14,16,19H,2-5,7-9,11,13H2,1H3,(H2,22,23,26)/p+1/t14-,16+,19+/m1/s1
InChIKeyGVPNTBQERYSEHP-ALKREAHSSA-O
XLogP1.69
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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 ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11931601) is ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC[C@H]3CCCC[C@@H]32)NC(=O)N[C@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GVPNTBQERYSEHP-ALKREAHSSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-2-27-20(25)18-15(22-21(26)23-19(18)17-10-6-12-28-17)13-24-11-5-8-14-7-3-4-9-16(14)24/h6,10,12,14,16,19H,2-5,7-9,11,13H2,1H3,(H2,22,23,26)/p+1/t14-,16+,19+/m1/s1.
What are the key properties of ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11931601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).