2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

C18H29N3 — CID 112721593

IUPAC2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccc(CN3CCN(C)CC3)cc2CC1C
InChIInChI=1S/C18H29N3/c1-4-21-14-17-6-5-16(12-18(17)11-15(21)2)13-20-9-7-19(3)8-10-20/h5-6,12,15H,4,7-11,13-14H2,1-3H3
InChIKeyQQCNXCQUALVRHD-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.20
Rot. Bonds3

About 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 112721593) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID112721593
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccc(CN3CCN(C)CC3)cc2CC1C
InChIInChI=1S/C18H29N3/c1-4-21-14-17-6-5-16(12-18(17)11-15(21)2)13-20-9-7-19(3)8-10-20/h5-6,12,15H,4,7-11,13-14H2,1-3H3
InChIKeyQQCNXCQUALVRHD-UHFFFAOYSA-N
XLogP2.20
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 112721593) is 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is CCN1Cc2ccc(CN3CCN(C)CC3)cc2CC1C.
What is the InChIKey of 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QQCNXCQUALVRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-4-21-14-17-6-5-16(12-18(17)11-15(21)2)13-20-9-7-19(3)8-10-20/h5-6,12,15H,4,7-11,13-14H2,1-3H3.
What are the key properties of 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112721593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).