N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide

C26H34N2O4 — CID 149236875

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
SMILESCOc1cc(CC2CCOCC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C26H34N2O4/c1-31-25-14-20(12-19-7-10-32-11-8-19)13-23(15-25)26(30)27-16-24(29)18-28-9-6-21-4-2-3-5-22(21)17-28/h2-5,13-15,19,24,29H,6-12,16-18H2,1H3,(H,27,30)
InChIKeyXLKCBKKHVHGEPI-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.81
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide (PubChem CID 149236875) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
PubChem CID149236875
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
SMILESCOc1cc(CC2CCOCC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C26H34N2O4/c1-31-25-14-20(12-19-7-10-32-11-8-19)13-23(15-25)26(30)27-16-24(29)18-28-9-6-21-4-2-3-5-22(21)17-28/h2-5,13-15,19,24,29H,6-12,16-18H2,1H3,(H,27,30)
InChIKeyXLKCBKKHVHGEPI-UHFFFAOYSA-N
XLogP2.81
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
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
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
CID 90328860
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-5-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylmethyl)pyridine-2-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yloxy)benzamide
CID 161045752
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide (CID 149236875) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide is COc1cc(CC2CCOCC2)cc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide?
The InChIKey is XLKCBKKHVHGEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-31-25-14-20(12-19-7-10-32-11-8-19)13-23(15-25)26(30)27-16-24(29)18-28-9-6-21-4-2-3-5-22(21)17-28/h2-5,13-15,19,24,29H,6-12,16-18H2,1H3,(H,27,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide has a molecular weight of 438.57 g/mol, XLogP of 2.81, 8 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-methoxy-5-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 149236875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).