N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide

C23H28N6O — CID 53203070

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H28N6O/c30-22(24-11-16-27-13-8-18-5-1-2-6-20(18)17-27)19-9-14-28(15-10-19)23-26-25-21-7-3-4-12-29(21)23/h1-7,12,19H,8-11,13-17H2,(H,24,30)
InChIKeyXAJMPCDFQAHIAW-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide (PubChem CID 53203070) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
PubChem CID53203070
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H28N6O/c30-22(24-11-16-27-13-8-18-5-1-2-6-20(18)17-27)19-9-14-28(15-10-19)23-26-25-21-7-3-4-12-29(21)23/h1-7,12,19H,8-11,13-17H2,(H,24,30)
InChIKeyXAJMPCDFQAHIAW-UHFFFAOYSA-N
XLogP2.12
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide (CID 53203070) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide is O=C(NCCN1CCc2ccccc2C1)C1CCN(c2nnc3ccccn23)CC1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
The InChIKey is XAJMPCDFQAHIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c30-22(24-11-16-27-13-8-18-5-1-2-6-20(18)17-27)19-9-14-28(15-10-19)23-26-25-21-7-3-4-12-29(21)23/h1-7,12,19H,8-11,13-17H2,(H,24,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53203070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).