[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone

C19H21N3O — CID 109225533

IUPAC[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(N2CCc3ccccc3C2)c1)N1CCCC1
InChIInChI=1S/C19H21N3O/c23-19(21-8-3-4-9-21)17-11-18(13-20-12-17)22-10-7-15-5-1-2-6-16(15)14-22/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyXZMMZEGWANPTNB-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.88
Rot. Bonds2

About [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone

[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 109225533) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID109225533
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(N2CCc3ccccc3C2)c1)N1CCCC1
InChIInChI=1S/C19H21N3O/c23-19(21-8-3-4-9-21)17-11-18(13-20-12-17)22-10-7-15-5-1-2-6-16(15)14-22/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyXZMMZEGWANPTNB-UHFFFAOYSA-N
XLogP2.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109236023
4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
CID 109230887
N-(3-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109236178
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233544
(4-methylpiperazin-1-yl)-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226454
[5-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226310
N-(3-chloro-4-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109236182
[5-(4-benzylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226329
[5-(4-methylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226257
(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 109225533) is [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1cncc(N2CCc3ccccc3C2)c1)N1CCCC1.
What is the InChIKey of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is XZMMZEGWANPTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19(21-8-3-4-9-21)17-11-18(13-20-12-17)22-10-7-15-5-1-2-6-16(15)14-22/h1-2,5-6,11-13H,3-4,7-10,14H2.
What are the key properties of [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 307.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109225533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).