2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone

C86H85N11O4S2 — CID 159597519

IUPAC2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C30H30N4O.C28H28N4OS.C28H27N3O2S/c31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2;1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2
InChIKeyMLAUKJVNWQWCFH-UHFFFAOYSA-N
MW1400.83 g/mol
LogP16.14
Rot. Bonds18

About 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone

2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone (PubChem CID 159597519) has the molecular formula C86H85N11O4S2 and a molecular weight of 1400.83 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
PubChem CID159597519
Molecular FormulaC86H85N11O4S2
Molecular Weight1400.83 g/mol
Exact Mass1399.62
IUPAC Name2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1
InChIInChI=1S/C30H30N4O.C28H28N4OS.C28H27N3O2S/c31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2;1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2
InChIKeyMLAUKJVNWQWCFH-UHFFFAOYSA-N
XLogP16.14
TPSA210.95 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.83
LogP ≤ 516.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-6-[5-[3-fluoro-5-methyl-4-[[6-(6-quinolin-6-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]phenyl]-7-pyridin-4-ylquinoline-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248989
N-(2-amino-5-thiophen-2-ylphenyl)-8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxamide
CID 76281561
tert-butyl N-[2-[(8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate
CID 90129673
2-(2-Amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone
CID 147462135
2-(2-Amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
CID 149474615
2-(2-amino-5-thiophen-2-ylphenyl)-1-[8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
CID 157771129
2-(2-Amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-cyclopropyl-6-piperazin-1-ylnaphthalen-2-yl)ethanone
CID 157839345
2-(2-Amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-(3-methoxypropyl)quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
CID 158024767
11-Phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one
CID 158046465
2-(2-Amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-cyclopropyl-6-piperazin-1-ylnaphthalen-2-yl)ethanone
CID 158522314
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylic acid
CID 158675832
2-(2-Amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
CID 159357456

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone (CID 159597519) is 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone is Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The InChIKey is MLAUKJVNWQWCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O.C28H28N4OS.C28H27N3O2S/c31-26-10-8-22(20-4-2-1-3-5-20)16-24(26)18-29(35)27-17-23-9-11-28(34-14-12-32-13-15-34)30(21-6-7-21)25(23)19-33-27;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24;29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(32)24-15-19-6-8-25(31-9-11-33-12-10-31)28(18-3-4-18)22(19)17-30-24/h1-5,8-11,16-17,19,21,32H,6-7,12-15,18,31H2;1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;1-2,5-8,13-15,17-18H,3-4,9-12,16,29H2.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone has a molecular weight of 1400.83 g/mol, XLogP of 16.14, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 159597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).