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

C25H26N4O — CID 109236023

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(N2CCN(c3ccccc3)CC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O/c30-25(29-11-10-20-6-4-5-7-21(20)19-29)22-16-24(18-26-17-22)28-14-12-27(13-15-28)23-8-2-1-3-9-23/h1-9,16-18H,10-15,19H2
InChIKeyBHSNUXHNNREPMA-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.61
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone (PubChem CID 109236023) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
PubChem CID109236023
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(N2CCN(c3ccccc3)CC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O/c30-25(29-11-10-20-6-4-5-7-21(20)19-29)22-16-24(18-26-17-22)28-14-12-27(13-15-28)23-8-2-1-3-9-23/h1-9,16-18H,10-15,19H2
InChIKeyBHSNUXHNNREPMA-UHFFFAOYSA-N
XLogP3.61
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226477
4-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]piperazine-1-carbaldehyde
CID 109230887
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225533
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109350750
[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
N-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methylpyridine-3-carboxamide
CID 109105429
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
2,3-dihydroindol-1-yl-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230309
(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone (CID 109236023) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone is O=C(c1cncc(N2CCN(c3ccccc3)CC2)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone?
The InChIKey is BHSNUXHNNREPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c30-25(29-11-10-20-6-4-5-7-21(20)19-29)22-16-24(18-26-17-22)28-14-12-27(13-15-28)23-8-2-1-3-9-23/h1-9,16-18H,10-15,19H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone has a molecular weight of 398.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-phenylpiperazin-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 109236023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).