4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C20H25N3O7 — CID 7226047

IUPAC4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C20H25N3O7/c1-10-14(17(25)28-4)16(15(11(2)22-10)18(26)29-5)19(27)30-8-13(24)23-20(3,9-21)12-6-7-12/h12,14,16H,6-8H2,1-5H3,(H,23,24)/t14?,16-,20+/m1/s1
InChIKeyGIXDNVVOJCULRA-CVEXUSBASA-N
MW419.43 g/mol
LogP0.66
Rot. Bonds7

About 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226047) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226047
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C20H25N3O7/c1-10-14(17(25)28-4)16(15(11(2)22-10)18(26)29-5)19(27)30-8-13(24)23-20(3,9-21)12-6-7-12/h12,14,16H,6-8H2,1-5H3,(H,23,24)/t14?,16-,20+/m1/s1
InChIKeyGIXDNVVOJCULRA-CVEXUSBASA-N
XLogP0.66
TPSA144.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226079
4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226032
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519598
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912031
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861907
[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203717
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589377
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589379
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226047) is 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1.
What is the InChIKey of 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is GIXDNVVOJCULRA-CVEXUSBASA-N. The full InChI is InChI=1S/C20H25N3O7/c1-10-14(17(25)28-4)16(15(11(2)22-10)18(26)29-5)19(27)30-8-13(24)23-20(3,9-21)12-6-7-12/h12,14,16H,6-8H2,1-5H3,(H,23,24)/t14?,16-,20+/m1/s1.
What are the key properties of 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 419.43 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).