3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine

C28H28N4 — CID 153278573

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine
SMILESC=C(NCCCN1CCc2ccccc2C1)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C28H28N4/c1-21(30-15-7-16-32-17-13-22-8-2-3-9-24(22)20-32)26-18-28(23-10-6-14-29-19-23)31-27-12-5-4-11-25(26)27/h2-6,8-12,14,18-19,30H,1,7,13,15-17,20H2
InChIKeyYXTXAKPTOADOJK-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.31
Rot. Bonds7

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine (PubChem CID 153278573) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine
PubChem CID153278573
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine
SMILESC=C(NCCCN1CCc2ccccc2C1)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C28H28N4/c1-21(30-15-7-16-32-17-13-22-8-2-3-9-24(22)20-32)26-18-28(23-10-6-14-29-19-23)31-27-12-5-4-11-25(26)27/h2-6,8-12,14,18-19,30H,1,7,13,15-17,20H2
InChIKeyYXTXAKPTOADOJK-UHFFFAOYSA-N
XLogP5.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine with MolForge

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Related Compounds

N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 24612002
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
6-methyl-N-(3-morpholin-4-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798366
(2-pyridin-3-ylquinolin-4-yl)-pyrrolidin-1-ylmethanone
CID 3412131
N-[3-(4-hydroxyphenyl)propyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 86972801
N-(2,3-dihydroinden-1-ylideneamino)-2-pyridin-3-ylquinoline-4-carboxamide
CID 3277531
2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
CID 4139661
N-[3-(cyclopropylmethoxy)propyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 31850217
N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55862999
N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27670101
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508
N'-(3-phenyl-1H-pyrazole-5-carbonyl)-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27689112

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine (CID 153278573) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine is C=C(NCCCN1CCc2ccccc2C1)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine?
The InChIKey is YXTXAKPTOADOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4/c1-21(30-15-7-16-32-17-13-22-8-2-3-9-24(22)20-32)26-18-28(23-10-6-14-29-19-23)31-27-12-5-4-11-25(26)27/h2-6,8-12,14,18-19,30H,1,7,13,15-17,20H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine has a molecular weight of 420.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-pyridin-3-ylquinolin-4-yl)ethenyl]propan-1-amine is sourced from PubChem (CID 153278573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).