4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C27H34N4O2S — CID 2483714

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCCCC3)nc3sc4c(c13)CCCC4)CC2
InChIInChI=1S/C27H34N4O2S/c1-32-21-14-18-10-13-31(16-19(18)15-22(21)33-2)26-25-20-8-4-5-9-23(20)34-27(25)29-24(28-26)17-30-11-6-3-7-12-30/h14-15H,3-13,16-17H2,1-2H3
InChIKeyCZHISYXHAMLNPP-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.14
Rot. Bonds5

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2483714) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2483714
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCCCC3)nc3sc4c(c13)CCCC4)CC2
InChIInChI=1S/C27H34N4O2S/c1-32-21-14-18-10-13-31(16-19(18)15-22(21)33-2)26-25-20-8-4-5-9-23(20)34-27(25)29-24(28-26)17-30-11-6-3-7-12-30/h14-15H,3-13,16-17H2,1-2H3
InChIKeyCZHISYXHAMLNPP-UHFFFAOYSA-N
XLogP5.14
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine 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 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2483714) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1cc2c(cc1OC)CN(c1nc(CN3CCCCC3)nc3sc4c(c13)CCCC4)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is CZHISYXHAMLNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-32-21-14-18-10-13-31(16-19(18)15-22(21)33-2)26-25-20-8-4-5-9-23(20)34-27(25)29-24(28-26)17-30-11-6-3-7-12-30/h14-15H,3-13,16-17H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 478.66 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2483714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).