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

C27H30N4O2S — CID 138571173

IUPAC1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C27H30N4O2S/c32-26-2-1-10-31(26)24-8-5-21-9-11-30(19-22(21)17-24)27-28-18-25(34-27)16-20-3-6-23(7-4-20)29-12-14-33-15-13-29/h3-8,17-18H,1-2,9-16,19H2
InChIKeyCKZIXEGEPWNZNN-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.26
Rot. Bonds5

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

1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (PubChem CID 138571173) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
PubChem CID138571173
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C27H30N4O2S/c32-26-2-1-10-31(26)24-8-5-21-9-11-30(19-22(21)17-24)27-28-18-25(34-27)16-20-3-6-23(7-4-20)29-12-14-33-15-13-29/h3-8,17-18H,1-2,9-16,19H2
InChIKeyCKZIXEGEPWNZNN-UHFFFAOYSA-N
XLogP4.26
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one (CID 138571173) is 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2.
What is the InChIKey of 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
The InChIKey is CKZIXEGEPWNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c32-26-2-1-10-31(26)24-8-5-21-9-11-30(19-22(21)17-24)27-28-18-25(34-27)16-20-3-6-23(7-4-20)29-12-14-33-15-13-29/h3-8,17-18H,1-2,9-16,19H2.
What are the key properties of 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one?
1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one has a molecular weight of 474.63 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 138571173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).