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

C28H33N5O2S — CID 138571471

IUPAC1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOCC5)cc4)s2)CC3)C1=O
InChIInChI=1S/C28H33N5O2S/c1-30-10-2-11-33(28(30)34)25-8-5-22-9-12-32(20-23(22)18-25)27-29-19-26(36-27)17-21-3-6-24(7-4-21)31-13-15-35-16-14-31/h3-8,18-19H,2,9-17,20H2,1H3
InChIKeyGUQWTLQLGWALQK-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.40
Rot. Bonds5

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

1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (PubChem CID 138571471) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
PubChem CID138571471
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one
SMILESCN1CCCN(c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOCC5)cc4)s2)CC3)C1=O
InChIInChI=1S/C28H33N5O2S/c1-30-10-2-11-33(28(30)34)25-8-5-22-9-12-32(20-23(22)18-25)27-29-19-26(36-27)17-21-3-6-24(7-4-21)31-13-15-35-16-14-31/h3-8,18-19H,2,9-17,20H2,1H3
InChIKeyGUQWTLQLGWALQK-UHFFFAOYSA-N
XLogP4.40
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)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

5-(Morpholin-4-ylmethyl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10476493
1-[5-(3-Morpholin-4-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907657
US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 57
CID 138571198
US11459321, Example 59
CID 138571199
US11459321, Example 34
CID 138571208
US11459321, Example 32
CID 138571210
US11459321, Example 31
CID 138571211
US11459321, Example 46
CID 138571214
US11459321, Example 47
CID 138571215
US11459321, Example 29
CID 138571223

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one (CID 138571471) is 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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(N5CCOCC5)cc4)s2)CC3)C1=O.
What is the InChIKey of 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
The InChIKey is GUQWTLQLGWALQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-30-10-2-11-33(28(30)34)25-8-5-22-9-12-32(20-23(22)18-25)27-29-19-26(36-27)17-21-3-6-24(7-4-21)31-13-15-35-16-14-31/h3-8,18-19H,2,9-17,20H2,1H3.
What are the key properties of 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one?
1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one has a molecular weight of 503.67 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 138571471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).