N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide

C25H33N3O3 — CID 76902698

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCN1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-27-13-11-24(12-14-27)31-23-8-6-20(7-9-23)25(30)26-16-22(29)18-28-15-10-19-4-2-3-5-21(19)17-28/h2-9,22,24,29H,10-18H2,1H3,(H,26,30)
InChIKeySPQFVAUWHVIUGT-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.31
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 76902698) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID76902698
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCN1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-27-13-11-24(12-14-27)31-23-8-6-20(7-9-23)25(30)26-16-22(29)18-28-15-10-19-4-2-3-5-21(19)17-28/h2-9,22,24,29H,10-18H2,1H3,(H,26,30)
InChIKeySPQFVAUWHVIUGT-UHFFFAOYSA-N
XLogP2.31
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.31
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]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide (CID 76902698) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide is CN1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is SPQFVAUWHVIUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-27-13-11-24(12-14-27)31-23-8-6-20(7-9-23)25(30)26-16-22(29)18-28-15-10-19-4-2-3-5-21(19)17-28/h2-9,22,24,29H,10-18H2,1H3,(H,26,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 423.56 g/mol, XLogP of 2.31, 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]-4-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 76902698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).