1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C88H74Cl3N13O4 — CID 157492195

IUPAC1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)cc1Cc1nccc(-c2cccnc2)n1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C36H26ClN5O.C27H27ClN4O.C25H21ClN4O2/c1-23-4-5-25(17-29(23)19-35-40-16-14-33(42-35)28-3-2-15-39-21-28)18-34(43)26-9-6-24(7-10-26)8-13-31-32-20-30(37)12-11-27(32)22-41-36(31)38;28-22-7-6-21-18-31-25(29)23(24(21)17-22)8-3-19-1-4-20(5-2-19)26(33)32-15-11-27(12-16-32)9-13-30-14-10-27;1-2-23(31)29-11-13-30(14-12-29)25(32)18-6-3-17(4-7-18)5-10-21-22-15-20(26)9-8-19(22)16-28-24(21)27/h2-7,9-12,14-17,20-22H,18-19H2,1H3,(H2,38,41);1-2,4-7,17-18,30H,9-16H2,(H2,29,31);2-4,6-9,15-16H,1,11-14H2,(H2,27,28)
InChIKeyBXKJQWPAYHPNPY-UHFFFAOYSA-N
MW1484.01 g/mol
LogP14.86
Rot. Bonds9

About 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 157492195) has the molecular formula C88H74Cl3N13O4 and a molecular weight of 1484.01 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID157492195
Molecular FormulaC88H74Cl3N13O4
Molecular Weight1484.01 g/mol
Exact Mass1481.51
IUPAC Name1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)cc1Cc1nccc(-c2cccnc2)n1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C36H26ClN5O.C27H27ClN4O.C25H21ClN4O2/c1-23-4-5-25(17-29(23)19-35-40-16-14-33(42-35)28-3-2-15-39-21-28)18-34(43)26-9-6-24(7-10-26)8-13-31-32-20-30(37)12-11-27(32)22-41-36(31)38;28-22-7-6-21-18-31-25(29)23(24(21)17-22)8-3-19-1-4-20(5-2-19)26(33)32-15-11-27(12-16-32)9-13-30-14-10-27;1-2-23(31)29-11-13-30(14-12-29)25(32)18-6-3-17(4-7-18)5-10-21-22-15-20(26)9-8-19(22)16-28-24(21)27/h2-7,9-12,14-17,20-22H,18-19H2,1H3,(H2,38,41);1-2,4-7,17-18,30H,9-16H2,(H2,29,31);2-4,6-9,15-16H,1,11-14H2,(H2,27,28)
InChIKeyBXKJQWPAYHPNPY-UHFFFAOYSA-N
XLogP14.86
TPSA245.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.01
LogP ≤ 514.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 157492195) is 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is C=CC(=O)N1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.Cc1ccc(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)cc1Cc1nccc(-c2cccnc2)n1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is BXKJQWPAYHPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClN5O.C27H27ClN4O.C25H21ClN4O2/c1-23-4-5-25(17-29(23)19-35-40-16-14-33(42-35)28-3-2-15-39-21-28)18-34(43)26-9-6-24(7-10-26)8-13-31-32-20-30(37)12-11-27(32)22-41-36(31)38;28-22-7-6-21-18-31-25(29)23(24(21)17-22)8-3-19-1-4-20(5-2-19)26(33)32-15-11-27(12-16-32)9-13-30-14-10-27;1-2-23(31)29-11-13-30(14-12-29)25(32)18-6-3-17(4-7-18)5-10-21-22-15-20(26)9-8-19(22)16-28-24(21)27/h2-7,9-12,14-17,20-22H,18-19H2,1H3,(H2,38,41);1-2,4-7,17-18,30H,9-16H2,(H2,29,31);2-4,6-9,15-16H,1,11-14H2,(H2,27,28).
What are the key properties of 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 1484.01 g/mol, XLogP of 14.86, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperazin-1-yl]prop-2-en-1-one;[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3,9-diazaspiro[5.5]undecan-3-yl)methanone;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 157492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).