[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate

C37H54N2O4 — CID 134942834

IUPAC[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate
SMILESC=CCCCC[C@@H]1CC(C2=C(COC(C)=O)CN(CCCCC=C)CC2)=CN(CCCCCOCc2ccccc2)C1=O
InChIInChI=1S/C37H54N2O4/c1-4-6-8-14-20-33-26-34(36-21-24-38(22-15-9-7-5-2)27-35(36)30-43-31(3)40)28-39(37(33)41)23-16-11-17-25-42-29-32-18-12-10-13-19-32/h4-5,10,12-13,18-19,28,33H,1-2,6-9,11,14-17,20-27,29-30H2,3H3/t33-/m1/s1
InChIKeyJWRYGMUZMZGZAK-MGBGTMOVSA-N
MW590.85 g/mol
LogP7.77
Rot. Bonds21

About [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate

[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate (PubChem CID 134942834) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 g/mol. Its IUPAC name is [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate
PubChem CID134942834
Molecular FormulaC37H54N2O4
Molecular Weight590.85 g/mol
Exact Mass590.41
IUPAC Name[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate
SMILESC=CCCCC[C@@H]1CC(C2=C(COC(C)=O)CN(CCCCC=C)CC2)=CN(CCCCCOCc2ccccc2)C1=O
InChIInChI=1S/C37H54N2O4/c1-4-6-8-14-20-33-26-34(36-21-24-38(22-15-9-7-5-2)27-35(36)30-43-31(3)40)28-39(37(33)41)23-16-11-17-25-42-29-32-18-12-10-13-19-32/h4-5,10,12-13,18-19,28,33H,1-2,6-9,11,14-17,20-27,29-30H2,3H3/t33-/m1/s1
InChIKeyJWRYGMUZMZGZAK-MGBGTMOVSA-N
XLogP7.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182310
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CID 17999271
Ethyl 4-(3-((benzyloxy)methyl)piperidin-1-yl)-4-oxobutanoate
CID 49669928
Cyclohex-3-en-1-yl-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 49669945
Cyclohexyl-[4-(2-phenylmethoxyethyl)piperidin-1-yl]methanone
CID 53037938
1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid benzyl ester; hydrochloride
CID 10663572
4-[1-Ethoxycarbonyl-2-(2,4,5-trifluoro-phenyl)-ethyl]-piperidine-1-carboxylic acid benzyl ester
CID 59009416
11-[3-(4-Fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate
CID 168824192
3-[3-(Dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
CID 169107811
benzyl N-methyl-N-[(2-methyl-3-oxo-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-7-yl)methyl]carbamate
CID 11111074
(3R)-3-hex-5-enyl-5-[1-hex-5-enyl-5-[(E)-7-hydroxyhept-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-2-one
CID 101514905
Benzyl 12-oxo-12-[16-(12-oxo-12-phenylmethoxydodecanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]dodecanoate
CID 134841532

Frequently Asked Questions

What is the IUPAC name of [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate?
The IUPAC name of [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate (CID 134942834) is [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate.
What is the SMILES notation for [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate?
The canonical SMILES for [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate is C=CCCCC[C@@H]1CC(C2=C(COC(C)=O)CN(CCCCC=C)CC2)=CN(CCCCCOCc2ccccc2)C1=O.
What is the InChIKey of [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate?
The InChIKey is JWRYGMUZMZGZAK-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-4-6-8-14-20-33-26-34(36-21-24-38(22-15-9-7-5-2)27-35(36)30-43-31(3)40)28-39(37(33)41)23-16-11-17-25-42-29-32-18-12-10-13-19-32/h4-5,10,12-13,18-19,28,33H,1-2,6-9,11,14-17,20-27,29-30H2,3H3/t33-/m1/s1.
What are the key properties of [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate?
[1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate has a molecular weight of 590.85 g/mol, XLogP of 7.77, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hex-5-enyl-4-[(3R)-3-hex-5-enyl-2-oxo-1-(5-phenylmethoxypentyl)-3,4-dihydropyridin-5-yl]-3,6-dihydro-2H-pyridin-5-yl]methyl acetate is sourced from PubChem (CID 134942834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).