N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride

C28H32ClN5O2 — CID 122639499

IUPACN-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Nc2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C28H31N5O2.ClH/c34-27(20-9-11-21(12-10-20)29-15-18-33-16-5-2-6-17-33)32-25-14-13-24(23-19-30-28(35)26(23)25)31-22-7-3-1-4-8-22;/h1,3-4,7-14,29,31H,2,5-6,15-19H2,(H,30,35)(H,32,34);1H
InChIKeyORYKXTCJIZEQFD-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.25
Rot. Bonds8

About N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride

N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride (PubChem CID 122639499) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
PubChem CID122639499
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC NameN-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Nc2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C28H31N5O2.ClH/c34-27(20-9-11-21(12-10-20)29-15-18-33-16-5-2-6-17-33)32-25-14-13-24(23-19-30-28(35)26(23)25)31-22-7-3-1-4-8-22;/h1,3-4,7-14,29,31H,2,5-6,15-19H2,(H,30,35)(H,32,34);1H
InChIKeyORYKXTCJIZEQFD-UHFFFAOYSA-N
XLogP5.25
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
CID 122639099
N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639077
N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639622
N-[7-[(3-methylphenyl)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 158367827
N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 158600607
N-(7-anilino-3-oxo-1,2-dihydroinden-4-yl)-4-(2-hydroxyethylamino)benzamide
CID 160848649
N-[7-(3-methylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]benzamide
CID 122639190
N-[7-(2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 157396417
N-[7-(furan-2-yl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-hydroxyethylamino)benzamide
CID 122639297
N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide
CID 122639476
N-(7-bromo-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(dimethylamino)ethylamino]benzamide
CID 122639354
N-[7-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-dihydroinden-4-yl]-4-(3-piperidin-1-ylpropylamino)benzamide
CID 160939097

Frequently Asked Questions

What is the IUPAC name of N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride?
The IUPAC name of N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride (CID 122639499) is N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride.
What is the SMILES notation for N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride?
The canonical SMILES for N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride is Cl.O=C(Nc1ccc(Nc2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCCC2)cc1.
What is the InChIKey of N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride?
The InChIKey is ORYKXTCJIZEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.ClH/c34-27(20-9-11-21(12-10-20)29-15-18-33-16-5-2-6-17-33)32-25-14-13-24(23-19-30-28(35)26(23)25)31-22-7-3-1-4-8-22;/h1,3-4,7-14,29,31H,2,5-6,15-19H2,(H,30,35)(H,32,34);1H.
What are the key properties of N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride?
N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride has a molecular weight of 506.05 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride is sourced from PubChem (CID 122639499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).