7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine

C90H107Br3Cl4F2N11O6P — CID 157061481

IUPAC7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine
SMILESCCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCCNCCC.Clc1nccc2ccc(Br)cc12.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C35H42F2N4O2.C16H20N2O2.C15H19BrN2.C9H5BrClN.C9H6BrNO.C6H15N.Cl3OP/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-12-9(11)8(6)5-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-3-5-7-6-4-2;1-5(2,3)4/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H;1-5H,(H,11,12);7H,3-6H2,1-2H3;/t32-,33+;;;;;;/m0....../s1
InChIKeyABJOVIZJZGADQV-HRQYNLDHSA-N
MW1889.41 g/mol
LogP24.52
Rot. Bonds30

About 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine

7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine (PubChem CID 157061481) has the molecular formula C90H107Br3Cl4F2N11O6P and a molecular weight of 1889.41 g/mol. Its IUPAC name is 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine.

Molecular Properties

Compound Name7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine
PubChem CID157061481
Molecular FormulaC90H107Br3Cl4F2N11O6P
Molecular Weight1889.41 g/mol
Exact Mass1883.44
IUPAC Name7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine
SMILESCCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCCNCCC.Clc1nccc2ccc(Br)cc12.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C35H42F2N4O2.C16H20N2O2.C15H19BrN2.C9H5BrClN.C9H6BrNO.C6H15N.Cl3OP/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-12-9(11)8(6)5-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-3-5-7-6-4-2;1-5(2,3)4/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H;1-5H,(H,11,12);7H,3-6H2,1-2H3;/t32-,33+;;;;;;/m0....../s1
InChIKeyABJOVIZJZGADQV-HRQYNLDHSA-N
XLogP24.52
TPSA221.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001889.41
LogP ≤ 524.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine?
The IUPAC name of 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine (CID 157061481) is 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine.
What is the SMILES notation for 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine?
The canonical SMILES for 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine is CCCN(CCC)c1nccc2ccc(Br)cc12.CCCN(CCC)c1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCN(CCC)c1nccc2ccc(C(=O)O)cc12.CCCNCCC.Clc1nccc2ccc(Br)cc12.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine?
The InChIKey is ABJOVIZJZGADQV-HRQYNLDHSA-N. The full InChI is InChI=1S/C35H42F2N4O2.C16H20N2O2.C15H19BrN2.C9H5BrClN.C9H6BrNO.C6H15N.Cl3OP/c1-4-14-41(15-5-2)34-31-20-28(11-10-27(31)12-13-39-34)35(43)40-32(19-26-17-29(36)21-30(37)18-26)33(42)23-38-22-25-9-7-8-24(6-3)16-25;1-3-9-18(10-4-2)15-14-11-13(16(19)20)6-5-12(14)7-8-17-15;1-3-9-18(10-4-2)15-14-11-13(16)6-5-12(14)7-8-17-15;10-7-2-1-6-3-4-12-9(11)8(6)5-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7;1-3-5-7-6-4-2;1-5(2,3)4/h7-13,16-18,20-21,32-33,38,42H,4-6,14-15,19,22-23H2,1-3H3,(H,40,43);5-8,11H,3-4,9-10H2,1-2H3,(H,19,20);5-8,11H,3-4,9-10H2,1-2H3;1-5H;1-5H,(H,11,12);7H,3-6H2,1-2H3;/t32-,33+;;;;;;/m0....../s1.
What are the key properties of 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine?
7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine has a molecular weight of 1889.41 g/mol, XLogP of 24.52, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloroisoquinoline;7-bromo-N,N-dipropylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide;1-(dipropylamino)isoquinoline-7-carboxylic acid;phosphoryl trichloride;N-propylpropan-1-amine is sourced from PubChem (CID 157061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).