1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane

C33H49ClN4O4 — CID 144839879

IUPAC1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane
SMILESC/C(Cl)=C\C=C(/C)Oc1cccc(N2CCC(C(N)=O)C2)n1.CC.COc1ccc(CCCN2CCCC2)cc1OC
InChIInChI=1S/C16H20ClN3O2.C15H23NO2.C2H6/c1-11(17)6-7-12(2)22-15-5-3-4-14(19-15)20-9-8-13(10-20)16(18)21;1-17-14-8-7-13(12-15(14)18-2)6-5-11-16-9-3-4-10-16;1-2/h3-7,13H,8-10H2,1-2H3,(H2,18,21);7-8,12H,3-6,9-11H2,1-2H3;1-2H3/b11-6+,12-7+;;
InChIKeyKDLFEAMTGKJRLY-YTSWEKPFSA-N
MW601.23 g/mol
LogP6.58
Rot. Bonds11

About 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane

1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane (PubChem CID 144839879) has the molecular formula C33H49ClN4O4 and a molecular weight of 601.23 g/mol. Its IUPAC name is 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane.

Molecular Properties

Compound Name1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane
PubChem CID144839879
Molecular FormulaC33H49ClN4O4
Molecular Weight601.23 g/mol
Exact Mass600.34
IUPAC Name1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane
SMILESC/C(Cl)=C\C=C(/C)Oc1cccc(N2CCC(C(N)=O)C2)n1.CC.COc1ccc(CCCN2CCCC2)cc1OC
InChIInChI=1S/C16H20ClN3O2.C15H23NO2.C2H6/c1-11(17)6-7-12(2)22-15-5-3-4-14(19-15)20-9-8-13(10-20)16(18)21;1-17-14-8-7-13(12-15(14)18-2)6-5-11-16-9-3-4-10-16;1-2/h3-7,13H,8-10H2,1-2H3,(H2,18,21);7-8,12H,3-6,9-11H2,1-2H3;1-2H3/b11-6+,12-7+;;
InChIKeyKDLFEAMTGKJRLY-YTSWEKPFSA-N
XLogP6.58
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.23
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 144839851
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide
CID 144840060
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
4-[3-(3,4-dimethoxyphenyl)propyl]piperazin-1-amine
CID 82365911
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
methyl 1-(6-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113331246
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609517

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane?
The IUPAC name of 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane (CID 144839879) is 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane.
What is the SMILES notation for 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane?
The canonical SMILES for 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane is C/C(Cl)=C\C=C(/C)Oc1cccc(N2CCC(C(N)=O)C2)n1.CC.COc1ccc(CCCN2CCCC2)cc1OC.
What is the InChIKey of 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane?
The InChIKey is KDLFEAMTGKJRLY-YTSWEKPFSA-N. The full InChI is InChI=1S/C16H20ClN3O2.C15H23NO2.C2H6/c1-11(17)6-7-12(2)22-15-5-3-4-14(19-15)20-9-8-13(10-20)16(18)21;1-17-14-8-7-13(12-15(14)18-2)6-5-11-16-9-3-4-10-16;1-2/h3-7,13H,8-10H2,1-2H3,(H2,18,21);7-8,12H,3-6,9-11H2,1-2H3;1-2H3/b11-6+,12-7+;;.
What are the key properties of 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane?
1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane has a molecular weight of 601.23 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxy-2-pyridinyl]pyrrolidine-3-carboxamide;1-[3-(3,4-dimethoxyphenyl)propyl]pyrrolidine;ethane is sourced from PubChem (CID 144839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).