5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one

C24H25N3O4 — CID 156794913

IUPAC5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one
SMILESCOC1=CC=C(COc2ccc3c(c2)CN(C(=O)c2cn(C)c(=O)cn2)CC3)CC=C1
InChIInChI=1S/C24H25N3O4/c1-26-15-22(25-13-23(26)28)24(29)27-11-10-18-7-9-21(12-19(18)14-27)31-16-17-4-3-5-20(30-2)8-6-17/h3,5-9,12-13,15H,4,10-11,14,16H2,1-2H3
InChIKeyPNLAKFDAQSOPQO-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.77
Rot. Bonds5

About 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one

5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one (PubChem CID 156794913) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one
PubChem CID156794913
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one
SMILESCOC1=CC=C(COc2ccc3c(c2)CN(C(=O)c2cn(C)c(=O)cn2)CC3)CC=C1
InChIInChI=1S/C24H25N3O4/c1-26-15-22(25-13-23(26)28)24(29)27-11-10-18-7-9-21(12-19(18)14-27)31-16-17-4-3-5-20(30-2)8-6-17/h3,5-9,12-13,15H,4,10-11,14,16H2,1-2H3
InChIKeyPNLAKFDAQSOPQO-UHFFFAOYSA-N
XLogP2.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
CID 162459106
[7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 156525010
5-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-1H-imidazol-2-one
CID 138034204
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
[7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 156794900
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-benzyl-6-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-one
CID 121067048
(5-bromo-2-pyridinyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62959552
(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-ethylcyclobutyl)methanone
CID 167991950
7-(5-methoxy-1H-indole-2-carbonyl)-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-3-one
CID 176504288
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
CID 109191966

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one?
The IUPAC name of 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one (CID 156794913) is 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one?
The canonical SMILES for 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one is COC1=CC=C(COc2ccc3c(c2)CN(C(=O)c2cn(C)c(=O)cn2)CC3)CC=C1.
What is the InChIKey of 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one?
The InChIKey is PNLAKFDAQSOPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-26-15-22(25-13-23(26)28)24(29)27-11-10-18-7-9-21(12-19(18)14-27)31-16-17-4-3-5-20(30-2)8-6-17/h3,5-9,12-13,15H,4,10-11,14,16H2,1-2H3.
What are the key properties of 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one?
5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one has a molecular weight of 419.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one is sourced from PubChem (CID 156794913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).