2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C18H19N3O5 — CID 120538516

IUPAC2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1cncnc1)CC2
InChIInChI=1S/C18H19N3O5/c1-25-15-5-11-3-4-21(18(24)12-8-19-10-20-9-12)14(7-17(22)23)13(11)6-16(15)26-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyYVHOFAQVNLBEOH-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.71
Rot. Bonds5

About 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 120538516) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID120538516
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1cncnc1)CC2
InChIInChI=1S/C18H19N3O5/c1-25-15-5-11-3-4-21(18(24)12-8-19-10-20-9-12)14(7-17(22)23)13(11)6-16(15)26-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyYVHOFAQVNLBEOH-UHFFFAOYSA-N
XLogP1.71
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
2-[6,7-dimethoxy-2-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538461
2-[6,7-dimethoxy-2-(2-methyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538423
2-[2-(5-carbamoylpyridine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538488
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
2-[2-(3-aminopyrazine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538367
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 154775460

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 120538516) is 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1cncnc1)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is YVHOFAQVNLBEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-25-15-5-11-3-4-21(18(24)12-8-19-10-20-9-12)14(7-17(22)23)13(11)6-16(15)26-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 357.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 120538516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).