1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane

C25H39N5O — CID 143540927

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane
SMILESC=NN(/C=C\C)c1ccc2c(c1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2.CC
InChIInChI=1S/C23H33N5O.C2H6/c1-3-10-28(24-2)22-8-7-20-17-25(11-9-19(20)16-22)18-23(29)27-14-12-26(13-15-27)21-5-4-6-21;1-2/h3,7-8,10,16,21H,2,4-6,9,11-15,17-18H2,1H3;1-2H3/b10-3-;
InChIKeyDCEUIIIDOJNULX-HVHUWTQGSA-N
MW425.62 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane (PubChem CID 143540927) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane
PubChem CID143540927
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane
SMILESC=NN(/C=C\C)c1ccc2c(c1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2.CC
InChIInChI=1S/C23H33N5O.C2H6/c1-3-10-28(24-2)22-8-7-20-17-25(11-9-19(20)16-22)18-23(29)27-14-12-26(13-15-27)21-5-4-6-21;1-2/h3,7-8,10,16,21H,2,4-6,9,11-15,17-18H2,1H3;1-2H3/b10-3-;
InChIKeyDCEUIIIDOJNULX-HVHUWTQGSA-N
XLogP3.72
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540928
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-(4-cyclobutylpiperazin-1-yl)-2-(6-cyclopentyloxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24751227
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420999
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
CID 143540929
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540739

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane (CID 143540927) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane is C=NN(/C=C\C)c1ccc2c(c1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2.CC.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane?
The InChIKey is DCEUIIIDOJNULX-HVHUWTQGSA-N. The full InChI is InChI=1S/C23H33N5O.C2H6/c1-3-10-28(24-2)22-8-7-20-17-25(11-9-19(20)16-22)18-23(29)27-14-12-26(13-15-27)21-5-4-6-21;1-2/h3,7-8,10,16,21H,2,4-6,9,11-15,17-18H2,1H3;1-2H3/b10-3-;.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane?
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane has a molecular weight of 425.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane is sourced from PubChem (CID 143540927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).