N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine

C56H59FN10O4 — CID 159528313

IUPACN-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NCc5ccccc5)cc43)cc2)CC1.CN1CCNCC1.O=C(NCc1ccccc1)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)=NC2
InChIInChI=1S/C28H29N5O2.C23H18FN3O2.C5H12N2/c1-32-13-15-33(16-14-32)24-11-9-21(10-12-24)28(35)31-26-25-17-22(7-8-23(25)19-29-26)27(34)30-18-20-5-3-2-4-6-20;24-19-10-8-16(9-11-19)23(29)27-21-20-12-17(6-7-18(20)14-25-21)22(28)26-13-15-4-2-1-3-5-15;1-7-4-2-6-3-5-7/h2-12,17H,13-16,18-19H2,1H3,(H,30,34)(H,29,31,35);1-12H,13-14H2,(H,26,28)(H,25,27,29);6H,2-5H2,1H3
InChIKeyMCQWHTXXWQOHBS-UHFFFAOYSA-N
MW955.15 g/mol
LogP6.03
Rot. Bonds9

About N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine

N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine (PubChem CID 159528313) has the molecular formula C56H59FN10O4 and a molecular weight of 955.15 g/mol. Its IUPAC name is N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine.

Molecular Properties

Compound NameN-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
PubChem CID159528313
Molecular FormulaC56H59FN10O4
Molecular Weight955.15 g/mol
Exact Mass954.47
IUPAC NameN-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NCc5ccccc5)cc43)cc2)CC1.CN1CCNCC1.O=C(NCc1ccccc1)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)=NC2
InChIInChI=1S/C28H29N5O2.C23H18FN3O2.C5H12N2/c1-32-13-15-33(16-14-32)24-11-9-21(10-12-24)28(35)31-26-25-17-22(7-8-23(25)19-29-26)27(34)30-18-20-5-3-2-4-6-20;24-19-10-8-16(9-11-19)23(29)27-21-20-12-17(6-7-18(20)14-25-21)22(28)26-13-15-4-2-1-3-5-15;1-7-4-2-6-3-5-7/h2-12,17H,13-16,18-19H2,1H3,(H,30,34)(H,29,31,35);1-12H,13-14H2,(H,26,28)(H,25,27,29);6H,2-5H2,1H3
InChIKeyMCQWHTXXWQOHBS-UHFFFAOYSA-N
XLogP6.03
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.15
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine with MolForge

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Related Compounds

N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162080694
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 158007086
4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 159704032
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255242
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
CID 160693192
5-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 58833091
N-[(4-fluorophenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230247
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine?
The IUPAC name of N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine (CID 159528313) is N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine.
What is the SMILES notation for N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine?
The canonical SMILES for N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine is CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NCc5ccccc5)cc43)cc2)CC1.CN1CCNCC1.O=C(NCc1ccccc1)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)=NC2.
What is the InChIKey of N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine?
The InChIKey is MCQWHTXXWQOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.C23H18FN3O2.C5H12N2/c1-32-13-15-33(16-14-32)24-11-9-21(10-12-24)28(35)31-26-25-17-22(7-8-23(25)19-29-26)27(34)30-18-20-5-3-2-4-6-20;24-19-10-8-16(9-11-19)23(29)27-21-20-12-17(6-7-18(20)14-25-21)22(28)26-13-15-4-2-1-3-5-15;1-7-4-2-6-3-5-7/h2-12,17H,13-16,18-19H2,1H3,(H,30,34)(H,29,31,35);1-12H,13-14H2,(H,26,28)(H,25,27,29);6H,2-5H2,1H3.
What are the key properties of N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine?
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine has a molecular weight of 955.15 g/mol, XLogP of 6.03, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine is sourced from PubChem (CID 159528313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).