N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C27H36N4O3 — CID 67621444

IUPACN-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(C)CNC(=O)c3ccc4c(c3)CCOC4)CC2)cc1
InChIInChI=1S/C27H36N4O3/c1-3-11-28-26(32)21-6-8-25(9-7-21)31-14-12-30(13-15-31)20(2)18-29-27(33)23-4-5-24-19-34-16-10-22(24)17-23/h4-9,17,20H,3,10-16,18-19H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyOROSYIVAVDVPIV-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.84
Rot. Bonds8

About N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide

N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621444) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621444
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(C)CNC(=O)c3ccc4c(c3)CCOC4)CC2)cc1
InChIInChI=1S/C27H36N4O3/c1-3-11-28-26(32)21-6-8-25(9-7-21)31-14-12-30(13-15-31)20(2)18-29-27(33)23-4-5-24-19-34-16-10-22(24)17-23/h4-9,17,20H,3,10-16,18-19H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyOROSYIVAVDVPIV-UHFFFAOYSA-N
XLogP2.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-piperidin-1-ylpropyl)benzamide
CID 110620588
4-bromo-N-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 55694698
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621639
4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169271007
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621193
N-[(2R)-2-morpholin-4-ylpropyl]-4-[(S)-propan-2-ylsulfinyl]benzamide
CID 95635716
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955
N-(3-amino-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732267
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621444) is N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide is CCCNC(=O)c1ccc(N2CCN(C(C)CNC(=O)c3ccc4c(c3)CCOC4)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is OROSYIVAVDVPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-3-11-28-26(32)21-6-8-25(9-7-21)31-14-12-30(13-15-31)20(2)18-29-27(33)23-4-5-24-19-34-16-10-22(24)17-23/h4-9,17,20H,3,10-16,18-19H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(propylcarbamoyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).