4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide

C26H35N3O2 — CID 131913136

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCCCC1CO)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H35N3O2/c30-20-25-8-3-4-15-29(25)16-5-14-27-26(31)23-11-9-21(10-12-23)18-28-17-13-22-6-1-2-7-24(22)19-28/h1-2,6-7,9-12,25,30H,3-5,8,13-20H2,(H,27,31)
InChIKeyQBTCXXSIFLMTGW-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.21
Rot. Bonds8

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide (PubChem CID 131913136) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
PubChem CID131913136
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCCCC1CO)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H35N3O2/c30-20-25-8-3-4-15-29(25)16-5-14-27-26(31)23-11-9-21(10-12-23)18-28-17-13-22-6-1-2-7-24(22)19-28/h1-2,6-7,9-12,25,30H,3-5,8,13-20H2,(H,27,31)
InChIKeyQBTCXXSIFLMTGW-UHFFFAOYSA-N
XLogP3.21
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydroindol-1-ylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28569389
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
4-(6-cyano-3-pyridinyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 126437733
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 2176305
4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92895110

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide (CID 131913136) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide is O=C(NCCCN1CCCCC1CO)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The InChIKey is QBTCXXSIFLMTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c30-20-25-8-3-4-15-29(25)16-5-14-27-26(31)23-11-9-21(10-12-23)18-28-17-13-22-6-1-2-7-24(22)19-28/h1-2,6-7,9-12,25,30H,3-5,8,13-20H2,(H,27,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide has a molecular weight of 421.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 131913136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).