1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one

C27H28N6OS — CID 138571458

IUPAC1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one
SMILESCN1CCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)CC1=O
InChIInChI=1S/C27H28N6OS/c1-30-13-14-31(19-26(30)34)24-8-5-21-9-12-32(18-22(21)16-24)27-28-17-25(35-27)15-20-3-6-23(7-4-20)33-11-2-10-29-33/h2-8,10-11,16-17H,9,12-15,18-19H2,1H3
InChIKeyGKOORLOOFGJYQD-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.76
Rot. Bonds5

About 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one

1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one (PubChem CID 138571458) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one
PubChem CID138571458
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one
SMILESCN1CCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)CC1=O
InChIInChI=1S/C27H28N6OS/c1-30-13-14-31(19-26(30)34)24-8-5-21-9-12-32(18-22(21)16-24)27-28-17-25(35-27)15-20-3-6-23(7-4-20)33-11-2-10-29-33/h2-8,10-11,16-17H,9,12-15,18-19H2,1H3
InChIKeyGKOORLOOFGJYQD-UHFFFAOYSA-N
XLogP3.76
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one 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 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one (CID 138571458) is 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one is CN1CCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)CC1=O.
What is the InChIKey of 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one?
The InChIKey is GKOORLOOFGJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-30-13-14-31(19-26(30)34)24-8-5-21-9-12-32(18-22(21)16-24)27-28-17-25(35-27)15-20-3-6-23(7-4-20)33-11-2-10-29-33/h2-8,10-11,16-17H,9,12-15,18-19H2,1H3.
What are the key properties of 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one?
1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one has a molecular weight of 484.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperazin-2-one is sourced from PubChem (CID 138571458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).