1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one

C29H34N4O2S — CID 138571199

IUPAC1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(C5CCOCC5)cc4)s2)CC3)C1=O
InChIInChI=1S/C29H34N4O2S/c1-31-12-2-13-33(29(31)34)26-8-7-23-9-14-32(20-25(23)18-26)28-30-19-27(36-28)17-21-3-5-22(6-4-21)24-10-15-35-16-11-24/h3-8,18-19,24H,2,9-17,20H2,1H3
InChIKeyDVNOLKKGALSLJN-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.45
Rot. Bonds5

About 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one

1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (PubChem CID 138571199) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
PubChem CID138571199
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(C5CCOCC5)cc4)s2)CC3)C1=O
InChIInChI=1S/C29H34N4O2S/c1-31-12-2-13-33(29(31)34)26-8-7-23-9-14-32(20-25(23)18-26)28-30-19-27(36-28)17-21-3-5-22(6-4-21)24-10-15-35-16-11-24/h3-8,18-19,24H,2,9-17,20H2,1H3
InChIKeyDVNOLKKGALSLJN-UHFFFAOYSA-N
XLogP5.45
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one with MolForge

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Related Compounds

US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 31
CID 138571211
US11459321, Example 62
CID 138571263
US11459321, Example 64
CID 138571515
US11459321, Example 30
CID 138571209
US11459321, Example 60
CID 138571471
US11459321, Example 58
CID 138571504
US11459321, Example 54
CID 138571540
US11459321, Example 61
CID 156358403
5-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148740257
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole
CID 121342738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (CID 138571199) is 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one is CN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(C5CCOCC5)cc4)s2)CC3)C1=O.
What is the InChIKey of 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The InChIKey is DVNOLKKGALSLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-31-12-2-13-33(29(31)34)26-8-7-23-9-14-32(20-25(23)18-26)28-30-19-27(36-28)17-21-3-5-22(6-4-21)24-10-15-35-16-11-24/h3-8,18-19,24H,2,9-17,20H2,1H3.
What are the key properties of 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one has a molecular weight of 502.68 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 138571199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).