4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide

C22H21N3O — CID 882953

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N3O/c26-22(24-21-6-3-12-23-14-21)19-9-7-17(8-10-19)15-25-13-11-18-4-1-2-5-20(18)16-25/h1-10,12,14H,11,13,15-16H2,(H,24,26)
InChIKeyRVULDOSZJYLBSA-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.89
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide (PubChem CID 882953) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide
PubChem CID882953
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H21N3O/c26-22(24-21-6-3-12-23-14-21)19-9-7-17(8-10-19)15-25-13-11-18-4-1-2-5-20(18)16-25/h1-10,12,14H,11,13,15-16H2,(H,24,26)
InChIKeyRVULDOSZJYLBSA-UHFFFAOYSA-N
XLogP3.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide (CID 882953) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide?
The InChIKey is RVULDOSZJYLBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c26-22(24-21-6-3-12-23-14-21)19-9-7-17(8-10-19)15-25-13-11-18-4-1-2-5-20(18)16-25/h1-10,12,14H,11,13,15-16H2,(H,24,26).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide has a molecular weight of 343.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).