1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C124H139N13O8 — CID 157124412

IUPAC1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1
InChIInChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30)
InChIKeyAIIUCDAJLGPTMO-UHFFFAOYSA-N
MW1939.56 g/mol
LogP18.51
Rot. Bonds37

About 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 157124412) has the molecular formula C124H139N13O8 and a molecular weight of 1939.56 g/mol. Its IUPAC name is 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID157124412
Molecular FormulaC124H139N13O8
Molecular Weight1939.56 g/mol
Exact Mass1938.09
IUPAC Name1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1
InChIInChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30)
InChIKeyAIIUCDAJLGPTMO-UHFFFAOYSA-N
XLogP18.51
TPSA321.04 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001939.56
LogP ≤ 518.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 157124412) is 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is C#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1.
What is the InChIKey of 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is AIIUCDAJLGPTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30).
What are the key properties of 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 1939.56 g/mol, XLogP of 18.51, 37 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 157124412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).