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

C27H29N3O3 — CID 4875781

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C27H29N3O3/c1-19-7-5-10-23(20(19)2)28-12-14-29(15-13-28)26(31)24-17-21-8-3-4-9-22(21)18-30(24)27(32)25-11-6-16-33-25/h3-11,16,24H,12-15,17-18H2,1-2H3
InChIKeyULLMOSYRCCHERW-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.81
Rot. Bonds3

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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 4875781) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID4875781
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C27H29N3O3/c1-19-7-5-10-23(20(19)2)28-12-14-29(15-13-28)26(31)24-17-21-8-3-4-9-22(21)18-30(24)27(32)25-11-6-16-33-25/h3-11,16,24H,12-15,17-18H2,1-2H3
InChIKeyULLMOSYRCCHERW-UHFFFAOYSA-N
XLogP3.81
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
(4-benzylpiperazin-1-yl)-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 43008282
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
N-(4-fluorophenyl)-2-[4-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 43021164
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730
2-(furan-2-carbonyl)-N-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55907566
2-(furan-2-carbonyl)-N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 110878103
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 4875781) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is Cc1cccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is ULLMOSYRCCHERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-7-5-10-23(20(19)2)28-12-14-29(15-13-28)26(31)24-17-21-8-3-4-9-22(21)18-30(24)27(32)25-11-6-16-33-25/h3-11,16,24H,12-15,17-18H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 443.55 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 4875781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).