N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide

C19H21N3O2 — CID 143161648

IUPACN-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESC=C(C)/C(=C\C(N)=C(C)C)NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2/c1-11(2)15(20)9-17(12(3)4)22-19(24)14-10-21-16-8-6-5-7-13(16)18(14)23/h5-10H,3,20H2,1-2,4H3,(H,21,23)(H,22,24)/b17-9+
InChIKeyMWBULFDYTDODDN-RQZCQDPDSA-N
MW323.40 g/mol
LogP2.97
Rot. Bonds4

About N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide

N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 143161648) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID143161648
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESC=C(C)/C(=C\C(N)=C(C)C)NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2/c1-11(2)15(20)9-17(12(3)4)22-19(24)14-10-21-16-8-6-5-7-13(16)18(14)23/h5-10H,3,20H2,1-2,4H3,(H,21,23)(H,22,24)/b17-9+
InChIKeyMWBULFDYTDODDN-RQZCQDPDSA-N
XLogP2.97
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

N-[(2E)-4-aminopenta-2,4-dien-2-yl]-4-oxo-1H-quinoline-3-carboxamide;ethane
CID 143161684
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CID 79195085
N-[4-(dimethylamino)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 13151201
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 107866584
N'-(2-methoxybenzoyl)-4-oxo-1H-quinoline-3-carbohydrazide
CID 39848788
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39919365
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 79252594
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
N-ethyl-4-oxo-1H-quinoline-3-carbohydrazide
CID 121014787
N-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 119630571
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 61246049
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 30463952

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide (CID 143161648) is N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide is C=C(C)/C(=C\C(N)=C(C)C)NC(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MWBULFDYTDODDN-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-11(2)15(20)9-17(12(3)4)22-19(24)14-10-21-16-8-6-5-7-13(16)18(14)23/h5-10H,3,20H2,1-2,4H3,(H,21,23)(H,22,24)/b17-9+.
What are the key properties of N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide?
N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-amino-2,6-dimethylhepta-1,3,5-trien-3-yl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 143161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).