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

C24H31N3O3 — CID 76902697

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23/h1-8,21,23,25,28H,9-17H2,(H,26,29)
InChIKeyLOKBYDZRVKEISB-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.97
Rot. Bonds7

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide (PubChem CID 76902697) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide
PubChem CID76902697
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23/h1-8,21,23,25,28H,9-17H2,(H,26,29)
InChIKeyLOKBYDZRVKEISB-UHFFFAOYSA-N
XLogP1.97
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
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-piperidin-4-yloxybenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide (CID 76902697) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide?
The InChIKey is LOKBYDZRVKEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23/h1-8,21,23,25,28H,9-17H2,(H,26,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide has a molecular weight of 409.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 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-piperidin-4-yloxybenzamide is sourced from PubChem (CID 76902697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).