N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine

C27H33N7 — CID 145392531

IUPACN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
SMILESC=CCc1ccnc(N2CCN(C)CC2)c1.CNc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C14H14N4.C13H19N3/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-3-4-12-5-6-14-13(11-12)16-9-7-15(2)8-10-16/h3-9H,1-2H3,(H,15,16);3,5-6,11H,1,4,7-10H2,2H3
InChIKeyBGRXRBXEAQUOCW-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.24
Rot. Bonds5

About N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine

N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine (PubChem CID 145392531) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine.

Molecular Properties

Compound NameN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
PubChem CID145392531
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC NameN-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine
SMILESC=CCc1ccnc(N2CCN(C)CC2)c1.CNc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C14H14N4.C13H19N3/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-3-4-12-5-6-14-13(11-12)16-9-7-15(2)8-10-16/h3-9H,1-2H3,(H,15,16);3,5-6,11H,1,4,7-10H2,2H3
InChIKeyBGRXRBXEAQUOCW-UHFFFAOYSA-N
XLogP4.24
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 145392446
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;4-(methylsulfanylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridine
CID 145392121
6-[6-(diethylamino)pyrazin-2-yl]-N-methylisoquinolin-3-amine;1-(4-ethenyl-2-pyridinyl)-4-methylpiperazine
CID 142575352
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
CID 172880373
N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166787388
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 172880371
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)indazole
CID 118930220
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590044
ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575206
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
N-[cyclopropyl-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]methyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166786958

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine?
The IUPAC name of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine (CID 145392531) is N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine.
What is the SMILES notation for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine?
The canonical SMILES for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine is C=CCc1ccnc(N2CCN(C)CC2)c1.CNc1cc2cc(-c3cnn(C)c3)ccc2cn1.
What is the InChIKey of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine?
The InChIKey is BGRXRBXEAQUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4.C13H19N3/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-3-4-12-5-6-14-13(11-12)16-9-7-15(2)8-10-16/h3-9H,1-2H3,(H,15,16);3,5-6,11H,1,4,7-10H2,2H3.
What are the key properties of N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine?
N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine has a molecular weight of 455.61 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;1-methyl-4-(4-prop-2-enyl-2-pyridinyl)piperazine is sourced from PubChem (CID 145392531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).