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

C27H35N3O3 — CID 157346985

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESCC(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C27H35N3O3/c1-20(31)30-13-9-21(10-14-30)15-22-5-4-8-24(16-22)27(33)28-17-26(32)19-29-12-11-23-6-2-3-7-25(23)18-29/h2-8,16,21,26,32H,9-15,17-19H2,1H3,(H,28,33)/t26-/m0/s1
InChIKeyBHBWWMBCQHDFTB-SANMLTNESA-N
MW449.60 g/mol
LogP2.64
Rot. Bonds7

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

3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (PubChem CID 157346985) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
PubChem CID157346985
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESCC(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C27H35N3O3/c1-20(31)30-13-9-21(10-14-30)15-22-5-4-8-24(16-22)27(33)28-17-26(32)19-29-12-11-23-6-2-3-7-25(23)18-29/h2-8,16,21,26,32H,9-15,17-19H2,1H3,(H,28,33)/t26-/m0/s1
InChIKeyBHBWWMBCQHDFTB-SANMLTNESA-N
XLogP2.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
CID 144655554
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (CID 157346985) is 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is CC(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The InChIKey is BHBWWMBCQHDFTB-SANMLTNESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(31)30-13-9-21(10-14-30)15-22-5-4-8-24(16-22)27(33)28-17-26(32)19-29-12-11-23-6-2-3-7-25(23)18-29/h2-8,16,21,26,32H,9-15,17-19H2,1H3,(H,28,33)/t26-/m0/s1.
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 157346985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).