N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

C25H34N4O2 — CID 76900611

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C25H34N4O2/c1-27-11-13-28(14-12-27)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-29-10-9-21-6-2-3-7-23(21)18-29/h2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31)
InChIKeyHAFZISDFDQWRER-UHFFFAOYSA-N
MW422.57 g/mol
LogP1.58
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 76900611) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID76900611
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C25H34N4O2/c1-27-11-13-28(14-12-27)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-29-10-9-21-6-2-3-7-23(21)18-29/h2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31)
InChIKeyHAFZISDFDQWRER-UHFFFAOYSA-N
XLogP1.58
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 76900611) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is HAFZISDFDQWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-27-11-13-28(14-12-27)17-20-5-4-8-22(15-20)25(31)26-16-24(30)19-29-10-9-21-6-2-3-7-23(21)18-29/h2-8,15,24,30H,9-14,16-19H2,1H3,(H,26,31).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 422.57 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 76900611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).