(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C18H27N3 — CID 121362848

IUPAC(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CN[C@H](CN1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C18H27N3/c1-2-5-16-13-19-17(12-15(16)4-1)14-20-8-10-21(11-9-20)18-6-3-7-18/h1-2,4-5,17-19H,3,6-14H2/t17-/m0/s1
InChIKeyXWEUSHOVQLBUEK-KRWDZBQOSA-N
MW285.43 g/mol
LogP1.87
Rot. Bonds3

About (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121362848) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID121362848
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CN[C@H](CN1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C18H27N3/c1-2-5-16-13-19-17(12-15(16)4-1)14-20-8-10-21(11-9-20)18-6-3-7-18/h1-2,4-5,17-19H,3,6-14H2/t17-/m0/s1
InChIKeyXWEUSHOVQLBUEK-KRWDZBQOSA-N
XLogP1.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline 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 (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 121362848) is (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CN[C@H](CN1CCN(C3CCC3)CC1)C2.
What is the InChIKey of (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XWEUSHOVQLBUEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-5-16-13-19-17(12-15(16)4-1)14-20-8-10-21(11-9-20)18-6-3-7-18/h1-2,4-5,17-19H,3,6-14H2/t17-/m0/s1.
What are the key properties of (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 285.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).