1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)

C194H199Br5Cl9N19O10 — CID 157370071

IUPAC1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
SMILESCC[C@@H](C)N.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.O=C(O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1
InChIInChI=1S/4C22H23ClN2O.2C21H20BrClN2O.2C20H18BrClN2O.C16H9BrClNO2.2C4H11N/c4*1-5-15(3)25(4)22(26)20-13-16-8-6-7-9-17(16)21(24-20)18-12-14(2)10-11-19(18)23;2*1-4-13(2)25(3)21(26)19-11-14-7-5-6-8-16(14)20(24-19)17-12-15(22)9-10-18(17)23;2*1-3-12(2)23-20(25)18-10-13-6-4-5-7-15(13)19(24-18)16-11-14(21)8-9-17(16)22;17-10-5-6-13(18)12(8-10)15-11-4-2-1-3-9(11)7-14(19-15)16(20)21;2*1-3-4(2)5/h4*6-13,15H,5H2,1-4H3;2*5-13H,4H2,1-3H3;2*4-12H,3H2,1-2H3,(H,23,25);1-8H,(H,20,21);2*4H,3,5H2,1-2H3/t4*15-;2*13-;2*12-;;2*4-/m11001010.10/s1
InChIKeyBJQQNFQGSCAGJU-WZRNGBRASA-N
MW3675.45 g/mol
LogP53.51
Rot. Bonds36

About 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)

1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) (PubChem CID 157370071) has the molecular formula C194H199Br5Cl9N19O10 and a molecular weight of 3675.45 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide).

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
PubChem CID157370071
Molecular FormulaC194H199Br5Cl9N19O10
Molecular Weight3675.45 g/mol
Exact Mass3663.88
IUPAC Name1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
SMILESCC[C@@H](C)N.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.O=C(O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1
InChIInChI=1S/4C22H23ClN2O.2C21H20BrClN2O.2C20H18BrClN2O.C16H9BrClNO2.2C4H11N/c4*1-5-15(3)25(4)22(26)20-13-16-8-6-7-9-17(16)21(24-20)18-12-14(2)10-11-19(18)23;2*1-4-13(2)25(3)21(26)19-11-14-7-5-6-8-16(14)20(24-19)17-12-15(22)9-10-18(17)23;2*1-3-12(2)23-20(25)18-10-13-6-4-5-7-15(13)19(24-18)16-11-14(21)8-9-17(16)22;17-10-5-6-13(18)12(8-10)15-11-4-2-1-3-9(11)7-14(19-15)16(20)21;2*1-3-4(2)5/h4*6-13,15H,5H2,1-4H3;2*5-13H,4H2,1-3H3;2*4-12H,3H2,1-2H3,(H,23,25);1-8H,(H,20,21);2*4H,3,5H2,1-2H3/t4*15-;2*13-;2*12-;;2*4-/m11001010.10/s1
InChIKeyBJQQNFQGSCAGJU-WZRNGBRASA-N
XLogP53.51
TPSA385.41 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003675.45
LogP ≤ 553.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) (CID 157370071) is 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide).
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) is CC[C@@H](C)N.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2cc(C)ccc2Cl)n1.CC[C@H](C)NC(=O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.O=C(O)c1cc2ccccc2c(-c2cc(Br)ccc2Cl)n1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)?
The InChIKey is BJQQNFQGSCAGJU-WZRNGBRASA-N. The full InChI is InChI=1S/4C22H23ClN2O.2C21H20BrClN2O.2C20H18BrClN2O.C16H9BrClNO2.2C4H11N/c4*1-5-15(3)25(4)22(26)20-13-16-8-6-7-9-17(16)21(24-20)18-12-14(2)10-11-19(18)23;2*1-4-13(2)25(3)21(26)19-11-14-7-5-6-8-16(14)20(24-19)17-12-15(22)9-10-18(17)23;2*1-3-12(2)23-20(25)18-10-13-6-4-5-7-15(13)19(24-18)16-11-14(21)8-9-17(16)22;17-10-5-6-13(18)12(8-10)15-11-4-2-1-3-9(11)7-14(19-15)16(20)21;2*1-3-4(2)5/h4*6-13,15H,5H2,1-4H3;2*5-13H,4H2,1-3H3;2*4-12H,3H2,1-2H3,(H,23,25);1-8H,(H,20,21);2*4H,3,5H2,1-2H3/t4*15-;2*13-;2*12-;;2*4-/m11001010.10/s1.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)?
1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) has a molecular weight of 3675.45 g/mol, XLogP of 53.51, 36 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide) is sourced from PubChem (CID 157370071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).