(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid

C19H24ClNO4 — CID 130271016

IUPAC(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1CC(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)O
InChIInChI=1S/C19H24ClNO4/c1-4-14(20)8-7-12(2)16-10-17(22)21(11-15-6-5-9-25-15)13(3)18(16)19(23)24/h4,7-8,15-16H,2,5-6,9-11H2,1,3H3,(H,23,24)/b8-7-,14-4+/t15-,16+/m1/s1
InChIKeyAZXCOXKAILORBW-OQKWNNHOSA-N
MW365.86 g/mol
LogP3.63
Rot. Bonds6

About (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid

(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 130271016) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID130271016
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
SMILESC=C(/C=C\C(Cl)=C/C)[C@@H]1CC(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)O
InChIInChI=1S/C19H24ClNO4/c1-4-14(20)8-7-12(2)16-10-17(22)21(11-15-6-5-9-25-15)13(3)18(16)19(23)24/h4,7-8,15-16H,2,5-6,9-11H2,1,3H3,(H,23,24)/b8-7-,14-4+/t15-,16+/m1/s1
InChIKeyAZXCOXKAILORBW-OQKWNNHOSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid with MolForge

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Related Compounds

4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylic acid
CID 130321716
(4R)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid
CID 118694356
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 157119414
4-chloro-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 168687103
[(2Z)-2-(methylideneamino)penta-2,4-dienyl] 4-(4-chlorophenyl)-6-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydropyridine-5-carboxylate
CID 145007577
(4R)-4-amino-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidin-2-one
CID 28815490
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
(4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one
CID 145007662
methyl (4S)-4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 118700199
1-(oxolan-2-ylmethyl)piperazine-2,6-dione
CID 64982518
1-methyl-3-(oxolan-2-ylmethyl)imidazolidin-2-one
CID 117026456

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid (CID 130271016) is (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid is C=C(/C=C\C(Cl)=C/C)[C@@H]1CC(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)O.
What is the InChIKey of (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is AZXCOXKAILORBW-OQKWNNHOSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-4-14(20)8-7-12(2)16-10-17(22)21(11-15-6-5-9-25-15)13(3)18(16)19(23)24/h4,7-8,15-16H,2,5-6,9-11H2,1,3H3,(H,23,24)/b8-7-,14-4+/t15-,16+/m1/s1.
What are the key properties of (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid?
(4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 365.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 130271016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).