(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C26H27N3O3 — CID 43008282

IUPAC(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27N3O3/c30-25(28-14-12-27(13-15-28)18-20-7-2-1-3-8-20)23-17-21-9-4-5-10-22(21)19-29(23)26(31)24-11-6-16-32-24/h1-11,16,23H,12-15,17-19H2
InChIKeyTVKDSIFHQSGLBC-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.19
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 43008282) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID43008282
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27N3O3/c30-25(28-14-12-27(13-15-28)18-20-7-2-1-3-8-20)23-17-21-9-4-5-10-22(21)19-29(23)26(31)24-11-6-16-32-24/h1-11,16,23H,12-15,17-19H2
InChIKeyTVKDSIFHQSGLBC-UHFFFAOYSA-N
XLogP3.19
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 78801304
2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372568
(4-benzylpiperazin-1-yl)-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973734
N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 43021164
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4875781
[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476767
[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2476769
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55438051
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55992957
2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55567649
(4-benzylpiperazin-1-yl)-[6-(furan-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-8-yl]methanone
CID 91949327

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 43008282) is (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is TVKDSIFHQSGLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-25(28-14-12-27(13-15-28)18-20-7-2-1-3-8-20)23-17-21-9-4-5-10-22(21)19-29(23)26(31)24-11-6-16-32-24/h1-11,16,23H,12-15,17-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 429.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 43008282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).