1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)

C35H36Cl2F6N4O5 — CID 87998834

IUPAC1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1c[nH]c2ccccc12)C(NCc1ccccc1Cl)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34Cl2N4O.2C2HF3O2/c1-20(26-17-34-28-11-7-5-9-25(26)28)30(35-16-22-8-4-6-10-27(22)33)31(38)37-19-21(18-36(2)3)14-23-15-24(32)12-13-29(23)37;2*3-2(4,5)1(6)7/h4-13,15,17,20-21,30,34-35H,14,16,18-19H2,1-3H3;2*(H,6,7)/t20?,21-,30?;;/m1../s1
InChIKeyODKPJAJFGXUEEH-SBOWULBASA-N
MW777.59 g/mol
LogP7.77
Rot. Bonds8

About 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87998834) has the molecular formula C35H36Cl2F6N4O5 and a molecular weight of 777.59 g/mol. Its IUPAC name is 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID87998834
Molecular FormulaC35H36Cl2F6N4O5
Molecular Weight777.59 g/mol
Exact Mass776.20
IUPAC Name1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(c1c[nH]c2ccccc12)C(NCc1ccccc1Cl)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34Cl2N4O.2C2HF3O2/c1-20(26-17-34-28-11-7-5-9-25(26)28)30(35-16-22-8-4-6-10-27(22)33)31(38)37-19-21(18-36(2)3)14-23-15-24(32)12-13-29(23)37;2*3-2(4,5)1(6)7/h4-13,15,17,20-21,30,34-35H,14,16,18-19H2,1-3H3;2*(H,6,7)/t20?,21-,30?;;/m1../s1
InChIKeyODKPJAJFGXUEEH-SBOWULBASA-N
XLogP7.77
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.59
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)
CID 87998873
(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87998835
N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 158441714
N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 162078318
N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide
CID 10312578
1-acetyl-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 70107047
4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 142243423
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 70106932
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenoxypiperidine-1-carboxamide
CID 70103731
1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-[[[4-(4-chlorophenyl)piperidin-1-yl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)butan-1-one
CID 142243424
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine
CID 142243444
2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide
CID 142243427

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 87998834) is 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) is CC(c1c[nH]c2ccccc12)C(NCc1ccccc1Cl)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ODKPJAJFGXUEEH-SBOWULBASA-N. The full InChI is InChI=1S/C31H34Cl2N4O.2C2HF3O2/c1-20(26-17-34-28-11-7-5-9-25(26)28)30(35-16-22-8-4-6-10-27(22)33)31(38)37-19-21(18-36(2)3)14-23-15-24(32)12-13-29(23)37;2*3-2(4,5)1(6)7/h4-13,15,17,20-21,30,34-35H,14,16,18-19H2,1-3H3;2*(H,6,7)/t20?,21-,30?;;/m1../s1.
What are the key properties of 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)?
1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 777.59 g/mol, XLogP of 7.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87998834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).