[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone

C22H21N3O — CID 135359074

IUPAC[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCc2cc(NCc3ccccc3)ccc2C1
InChIInChI=1S/C22H21N3O/c26-22(21-8-4-5-12-23-21)25-13-11-18-14-20(10-9-19(18)16-25)24-15-17-6-2-1-3-7-17/h1-10,12,14,24H,11,13,15-16H2
InChIKeyKGWPAVUKLHNNIQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.89
Rot. Bonds4

About [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone

[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone (PubChem CID 135359074) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
PubChem CID135359074
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCc2cc(NCc3ccccc3)ccc2C1
InChIInChI=1S/C22H21N3O/c26-22(21-8-4-5-12-23-21)25-13-11-18-14-20(10-9-19(18)16-25)24-15-17-6-2-1-3-7-17/h1-10,12,14,24H,11,13,15-16H2
InChIKeyKGWPAVUKLHNNIQ-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 [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone (CID 135359074) is [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCc2cc(NCc3ccccc3)ccc2C1.
What is the InChIKey of [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The InChIKey is KGWPAVUKLHNNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c26-22(21-8-4-5-12-23-21)25-13-11-18-14-20(10-9-19(18)16-25)24-15-17-6-2-1-3-7-17/h1-10,12,14,24H,11,13,15-16H2.
What are the key properties of [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone 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 [6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 135359074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).