ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H29N3O4 — CID 99962483

IUPACethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C23H29N3O4/c1-3-30-22(28)19-20(16-10-5-4-6-11-16)26-18-13-8-7-12-17(18)24-23(26)25(21(19)27)14-9-15-29-2/h4-5,7-8,12-13,16,19-20H,3,6,9-11,14-15H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyLXQLQHPRFBRXQO-AHRSYUTCSA-N
MW411.50 g/mol
LogP3.50
Rot. Bonds7

About ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 99962483) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID99962483
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C23H29N3O4/c1-3-30-22(28)19-20(16-10-5-4-6-11-16)26-18-13-8-7-12-17(18)24-23(26)25(21(19)27)14-9-15-29-2/h4-5,7-8,12-13,16,19-20H,3,6,9-11,14-15H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyLXQLQHPRFBRXQO-AHRSYUTCSA-N
XLogP3.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Related Compounds

ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962480
ethyl (3S,4R)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 99962473
ethyl 4-cyclohex-3-en-1-yl-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854495
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989815
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl (3S,4R)-1-(2-methoxyethyl)-2-oxo-4-pyridin-4-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29136329
ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160315
ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160309
ethyl (3S,4S)-4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160330
ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036521
ethyl 1-(2-methoxyethyl)-4-(3-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036526

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 99962483) is ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LXQLQHPRFBRXQO-AHRSYUTCSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-30-22(28)19-20(16-10-5-4-6-11-16)26-18-13-8-7-12-17(18)24-23(26)25(21(19)27)14-9-15-29-2/h4-5,7-8,12-13,16,19-20H,3,6,9-11,14-15H2,1-2H3/t16-,19-,20+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 99962483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).