4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine

C30H37N5 — CID 145392290

IUPAC4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=Cc1ccc(CC2CCNCC2)cc1.CNc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1
InChIInChI=1S/C16H18N4.C14H19N/c1-11(2)20-10-15(9-19-20)12-4-5-13-8-18-16(17-3)7-14(13)6-12;1-2-12-3-5-13(6-4-12)11-14-7-9-15-10-8-14/h4-11H,1-3H3,(H,17,18);2-6,14-15H,1,7-11H2
InChIKeyKHXHCNLFZOWBRE-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.59
Rot. Bonds6

About 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine

4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 145392290) has the molecular formula C30H37N5 and a molecular weight of 467.66 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID145392290
Molecular FormulaC30H37N5
Molecular Weight467.66 g/mol
Exact Mass467.30
IUPAC Name4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
SMILESC=Cc1ccc(CC2CCNCC2)cc1.CNc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1
InChIInChI=1S/C16H18N4.C14H19N/c1-11(2)20-10-15(9-19-20)12-4-5-13-8-18-16(17-3)7-14(13)6-12;1-2-12-3-5-13(6-4-12)11-14-7-9-15-10-8-14/h4-11H,1-3H3,(H,17,18);2-6,14-15H,1,7-11H2
InChIKeyKHXHCNLFZOWBRE-UHFFFAOYSA-N
XLogP6.59
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
CID 166786843
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
2-piperidin-4-yloxy-N-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 134444263
ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575206
1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 145392446
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
CID 145392531
3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575321
N-[1-[1-(4-methylpentyl)piperidin-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954940
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine
CID 142575241
6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786868

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine (CID 145392290) is 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine is C=Cc1ccc(CC2CCNCC2)cc1.CNc1cc2cc(-c3cnn(C(C)C)c3)ccc2cn1.
What is the InChIKey of 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is KHXHCNLFZOWBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.C14H19N/c1-11(2)20-10-15(9-19-20)12-4-5-13-8-18-16(17-3)7-14(13)6-12;1-2-12-3-5-13(6-4-12)11-14-7-9-15-10-8-14/h4-11H,1-3H3,(H,17,18);2-6,14-15H,1,7-11H2.
What are the key properties of 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine?
4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 467.66 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 145392290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).