N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide

C27H28N4O2 — CID 122639077

IUPACN-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESO=C(Nc1ccc(-c2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCC2)cc1
InChIInChI=1S/C27H28N4O2/c32-26(20-8-10-21(11-9-20)28-14-17-31-15-4-5-16-31)30-24-13-12-22(19-6-2-1-3-7-19)23-18-29-27(33)25(23)24/h1-3,6-13,28H,4-5,14-18H2,(H,29,33)(H,30,32)
InChIKeyOGNOQLCCSGLQAI-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.36
Rot. Bonds7

About N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide

N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 122639077) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID122639077
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESO=C(Nc1ccc(-c2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCC2)cc1
InChIInChI=1S/C27H28N4O2/c32-26(20-8-10-21(11-9-20)28-14-17-31-15-4-5-16-31)30-24-13-12-22(19-6-2-1-3-7-19)23-18-29-27(33)25(23)24/h1-3,6-13,28H,4-5,14-18H2,(H,29,33)(H,30,32)
InChIKeyOGNOQLCCSGLQAI-UHFFFAOYSA-N
XLogP4.36
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
CID 122639499
N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
CID 122639099
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-[7-(furan-2-yl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-hydroxyethylamino)benzamide
CID 122639297
N-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1,2-dihydroisoindol-4-yl]benzamide
CID 122639255
(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)carbamic acid
CID 122639210
N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 158600607
N-(3-oxo-7-pyridin-3-yl-1,2-dihydroisoindol-4-yl)benzamide
CID 122639225
4-fluoro-N-(1-oxo-5-phenyl-3,4-dihydro-2H-isoquinolin-8-yl)benzamide
CID 122639159
N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide
CID 122639476
N-[7-(furan-2-yl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-methoxyethylamino)benzamide
CID 122639060

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide (CID 122639077) is N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide is O=C(Nc1ccc(-c2ccccc2)c2c1C(=O)NC2)c1ccc(NCCN2CCCC2)cc1.
What is the InChIKey of N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is OGNOQLCCSGLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-26(20-8-10-21(11-9-20)28-14-17-31-15-4-5-16-31)30-24-13-12-22(19-6-2-1-3-7-19)23-18-29-27(33)25(23)24/h1-3,6-13,28H,4-5,14-18H2,(H,29,33)(H,30,32).
What are the key properties of N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 122639077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).