(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone

C22H23N3O5 — CID 124876643

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(-c3cccnc3)noc1[C@H](C)O)CC2
InChIInChI=1S/C22H23N3O5/c1-13(26)21-19(20(24-30-21)15-5-4-7-23-11-15)22(27)25-8-6-14-9-17(28-2)18(29-3)10-16(14)12-25/h4-5,7,9-11,13,26H,6,8,12H2,1-3H3/t13-/m0/s1
InChIKeyOMSVEQTZXKUEFF-ZDUSSCGKSA-N
MW409.44 g/mol
LogP3.01
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone (PubChem CID 124876643) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
PubChem CID124876643
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1c(-c3cccnc3)noc1[C@H](C)O)CC2
InChIInChI=1S/C22H23N3O5/c1-13(26)21-19(20(24-30-21)15-5-4-7-23-11-15)22(27)25-8-6-14-9-17(28-2)18(29-3)10-16(14)12-25/h4-5,7,9-11,13,26H,6,8,12H2,1-3H3/t13-/m0/s1
InChIKeyOMSVEQTZXKUEFF-ZDUSSCGKSA-N
XLogP3.01
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 124875106
[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124878355
[5-(1-hydroxyethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]-morpholin-4-ylmethanone
CID 162800210
(4-benzylpiperazin-1-yl)-[5-(1-hydroxyethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
CID 162800298
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 162847069
[3-(3,4-dimethoxyphenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-piperidin-1-ylmethanone
CID 162800374
N-cyclopropyl-5-(1-hydroxyethyl)-3-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 162800243
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 74245915
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 138808414
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone (CID 124876643) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1c(-c3cccnc3)noc1[C@H](C)O)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone?
The InChIKey is OMSVEQTZXKUEFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(26)21-19(20(24-30-21)15-5-4-7-23-11-15)22(27)25-8-6-14-9-17(28-2)18(29-3)10-16(14)12-25/h4-5,7,9-11,13,26H,6,8,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone has a molecular weight of 409.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 124876643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).