2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride

C56H55ClN8O5 — CID 160670426

IUPAC2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride
SMILESCl.NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1.O=C(NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1)c1ccc2cnccc2c1.O=C(O)c1ccc2cnccc2c1
InChIInChI=1S/C28H26N4O2.C18H21N3O.C10H7NO2.ClH/c33-27(20-30-28(34)23-10-11-24-19-29-13-12-22(24)18-23)32-16-14-31(15-17-32)26-9-5-4-8-25(26)21-6-2-1-3-7-21;19-14-18(22)21-12-10-20(11-13-21)17-9-5-4-8-16(17)15-6-2-1-3-7-15;12-10(13)8-1-2-9-6-11-4-3-7(9)5-8;/h1-13,18-19H,14-17,20H2,(H,30,34);1-9H,10-14,19H2;1-6H,(H,12,13);1H
InChIKeyPUHLEPKFAGSDGO-UHFFFAOYSA-N
MW955.56 g/mol
LogP8.30
Rot. Bonds9

About 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride

2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride (PubChem CID 160670426) has the molecular formula C56H55ClN8O5 and a molecular weight of 955.56 g/mol. Its IUPAC name is 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride
PubChem CID160670426
Molecular FormulaC56H55ClN8O5
Molecular Weight955.56 g/mol
Exact Mass954.40
IUPAC Name2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride
SMILESCl.NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1.O=C(NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1)c1ccc2cnccc2c1.O=C(O)c1ccc2cnccc2c1
InChIInChI=1S/C28H26N4O2.C18H21N3O.C10H7NO2.ClH/c33-27(20-30-28(34)23-10-11-24-19-29-13-12-22(24)18-23)32-16-14-31(15-17-32)26-9-5-4-8-25(26)21-6-2-1-3-7-21;19-14-18(22)21-12-10-20(11-13-21)17-9-5-4-8-16(17)15-6-2-1-3-7-15;12-10(13)8-1-2-9-6-11-4-3-7(9)5-8;/h1-13,18-19H,14-17,20H2,(H,30,34);1-9H,10-14,19H2;1-6H,(H,12,13);1H
InChIKeyPUHLEPKFAGSDGO-UHFFFAOYSA-N
XLogP8.30
TPSA165.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.56
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 59564588
4-amino-3-methoxy-N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]benzamide;2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;tert-butyl N-[2-methoxy-4-[[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl]carbamate;tert-butyl N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]carbamate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1-(2-phenylphenyl)piperidine;hydrochloride
CID 158939881
N-(2-oxo-2-piperidin-1-ylethyl)naphthalene-2-carboxamide
CID 24539686
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 27905464
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 27671411
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881
3-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9152898
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 25398392
3,4-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 27665451
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726
N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097
3,4-dimethyl-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]benzamide
CID 9254212

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride (CID 160670426) is 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride is Cl.NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1.O=C(NCC(=O)N1CCN(c2ccccc2-c2ccccc2)CC1)c1ccc2cnccc2c1.O=C(O)c1ccc2cnccc2c1.
What is the InChIKey of 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride?
The InChIKey is PUHLEPKFAGSDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.C18H21N3O.C10H7NO2.ClH/c33-27(20-30-28(34)23-10-11-24-19-29-13-12-22(24)18-23)32-16-14-31(15-17-32)26-9-5-4-8-25(26)21-6-2-1-3-7-21;19-14-18(22)21-12-10-20(11-13-21)17-9-5-4-8-16(17)15-6-2-1-3-7-15;12-10(13)8-1-2-9-6-11-4-3-7(9)5-8;/h1-13,18-19H,14-17,20H2,(H,30,34);1-9H,10-14,19H2;1-6H,(H,12,13);1H.
What are the key properties of 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride?
2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride has a molecular weight of 955.56 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone;isoquinoline-6-carboxylic acid;N-[2-oxo-2-[4-(2-phenylphenyl)piperazin-1-yl]ethyl]isoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 160670426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).