ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine

C27H34N4S — CID 142575245

IUPACethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)C3=CCC(C4CCNCC4)=N3)cc2c1.CC
InChIInChI=1S/C25H28N4S.C2H6/c1-16(2)30-18(4)20-5-6-21-15-27-25(14-22(21)13-20)28-17(3)23-7-8-24(29-23)19-9-11-26-12-10-19;1-2/h5-7,13-15,19,26H,1,3-4,8-12H2,2H3,(H,27,28);1-2H3
InChIKeyVBPFWQHGRZFEBT-UHFFFAOYSA-N
MW446.66 g/mol
LogP7.15
Rot. Bonds7

About ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine

ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine (PubChem CID 142575245) has the molecular formula C27H34N4S and a molecular weight of 446.66 g/mol. Its IUPAC name is ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine.

Molecular Properties

Compound Nameethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
PubChem CID142575245
Molecular FormulaC27H34N4S
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Nameethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)C3=CCC(C4CCNCC4)=N3)cc2c1.CC
InChIInChI=1S/C25H28N4S.C2H6/c1-16(2)30-18(4)20-5-6-21-15-27-25(14-22(21)13-20)28-17(3)23-7-8-24(29-23)19-9-11-26-12-10-19;1-2/h5-7,13-15,19,26H,1,3-4,8-12H2,2H3,(H,27,28);1-2H3
InChIKeyVBPFWQHGRZFEBT-UHFFFAOYSA-N
XLogP7.15
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine
CID 142575310
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
N-[1-[4-(piperidin-4-ylmethyl)phenyl]ethenyl]-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
CID 166786843
6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
CID 166954392
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 142563090

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine?
The IUPAC name of ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine (CID 142575245) is ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine.
What is the SMILES notation for ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine?
The canonical SMILES for ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine is C=C(C)SC(=C)c1ccc2cnc(NC(=C)C3=CCC(C4CCNCC4)=N3)cc2c1.CC.
What is the InChIKey of ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine?
The InChIKey is VBPFWQHGRZFEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S.C2H6/c1-16(2)30-18(4)20-5-6-21-15-27-25(14-22(21)13-20)28-17(3)23-7-8-24(29-23)19-9-11-26-12-10-19;1-2/h5-7,13-15,19,26H,1,3-4,8-12H2,2H3,(H,27,28);1-2H3.
What are the key properties of ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine?
ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine has a molecular weight of 446.66 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine is sourced from PubChem (CID 142575245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).