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

C24H30N2O4 — CID 76901171

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C24H30N2O4/c27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22/h1-7,14,21-22,27H,8-13,15-17H2,(H,25,28)
InChIKeyQIKOHWUMCGCIPR-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.39
Rot. Bonds7

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide (PubChem CID 76901171) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide
PubChem CID76901171
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C24H30N2O4/c27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22/h1-7,14,21-22,27H,8-13,15-17H2,(H,25,28)
InChIKeyQIKOHWUMCGCIPR-UHFFFAOYSA-N
XLogP2.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.39
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]-3-(oxan-4-yloxy)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide (CID 76901171) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide?
The InChIKey is QIKOHWUMCGCIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-21(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-24(28)19-6-3-7-23(14-19)30-22-9-12-29-13-10-22/h1-7,14,21-22,27H,8-13,15-17H2,(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide has a molecular weight of 410.51 g/mol, XLogP of 2.39, 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]-3-(oxan-4-yloxy)benzamide is sourced from PubChem (CID 76901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).