[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C25H25N5O3 — CID 41170098

IUPAC[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1nc3nc(C)cc(C)n3n1)CC2
InChIInChI=1S/C25H25N5O3/c1-15-12-16(2)30-25(26-15)27-23(28-30)24(31)29-11-10-18-13-20(32-3)21(33-4)14-19(18)22(29)17-8-6-5-7-9-17/h5-9,12-14,22H,10-11H2,1-4H3/t22-/m0/s1
InChIKeyCWBMQETZGOPYRE-QFIPXVFZSA-N
MW443.51 g/mol
LogP3.55
Rot. Bonds4

About [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 41170098) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID41170098
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1nc3nc(C)cc(C)n3n1)CC2
InChIInChI=1S/C25H25N5O3/c1-15-12-16(2)30-25(26-15)27-23(28-30)24(31)29-11-10-18-13-20(32-3)21(33-4)14-19(18)22(29)17-8-6-5-7-9-17/h5-9,12-14,22H,10-11H2,1-4H3/t22-/m0/s1
InChIKeyCWBMQETZGOPYRE-QFIPXVFZSA-N
XLogP3.55
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 24685658
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
1-benzofuran-2-yl-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41156548
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
(1-tert-butyl-5-methylpyrazol-4-yl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 112832385
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 41170098) is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1nc3nc(C)cc(C)n3n1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is CWBMQETZGOPYRE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-15-12-16(2)30-25(26-15)27-23(28-30)24(31)29-11-10-18-13-20(32-3)21(33-4)14-19(18)22(29)17-8-6-5-7-9-17/h5-9,12-14,22H,10-11H2,1-4H3/t22-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 443.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 41170098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).