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

C25H32N2O3 — CID 147948178

IUPAC4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c28-22(18-27-15-14-19-6-4-5-7-21(19)17-27)16-26-25(29)20-10-12-24(13-11-20)30-23-8-2-1-3-9-23/h4-7,10-13,22-23,28H,1-3,8-9,14-18H2,(H,26,29)/t22-/m0/s1
InChIKeyINBWPEYWGQZBLW-QFIPXVFZSA-N
MW408.54 g/mol
LogP3.55
Rot. Bonds7

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

4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (PubChem CID 147948178) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
PubChem CID147948178
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c28-22(18-27-15-14-19-6-4-5-7-21(19)17-27)16-26-25(29)20-10-12-24(13-11-20)30-23-8-2-1-3-9-23/h4-7,10-13,22-23,28H,1-3,8-9,14-18H2,(H,26,29)/t22-/m0/s1
InChIKeyINBWPEYWGQZBLW-QFIPXVFZSA-N
XLogP3.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
CID 118552455
4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
CID 131975152
4-cyclohexyloxy-N-(2-hydroxypropyl)benzamide
CID 110466236
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridazine-4-carboxamide
CID 118552578
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123291049
N-[2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 162458285

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (CID 147948178) is 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The InChIKey is INBWPEYWGQZBLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-22(18-27-15-14-19-6-4-5-7-21(19)17-27)16-26-25(29)20-10-12-24(13-11-20)30-23-8-2-1-3-9-23/h4-7,10-13,22-23,28H,1-3,8-9,14-18H2,(H,26,29)/t22-/m0/s1.
What are the key properties of 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide has a molecular weight of 408.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 147948178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).