3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid

C30H29Cl2N3O4 — CID 118607612

About 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid

3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid (PubChem CID 118607612) has the molecular formula C30H29Cl2N3O4 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
• PubChem CID: 118607612
• Molecular Formula: C30H29Cl2N3O4
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
• SMILES: CC(=C1CN(C(=O)O)C1)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2
• InChI: InChI=1S/C30H29Cl2N3O4/c1-17-11-18(2)33-28(39-16-20-7-5-4-6-8-20)24(17)15-34-10-9-22-25(31)12-23(27(32)26(22)29(34)36)19(3)21-13-35(14-21)30(37)38/h4-8,11-12H,9-10,13-16H2,1-3H3,(H,37,38)
• InChIKey: UZXPVBMYJCSEAA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid?

The IUPAC name of 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid (CID 118607612) is 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid is CC(=C1CN(C(=O)O)C1)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.

What is the InChIKey of 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid?

The InChIKey is UZXPVBMYJCSEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4/c1-17-11-18(2)33-28(39-16-20-7-5-4-6-8-20)24(17)15-34-10-9-22-25(31)12-23(27(32)26(22)29(34)36)19(3)21-13-35(14-21)30(37)38/h4-8,11-12H,9-10,13-16H2,1-3H3,(H,37,38).

What are the key properties of 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid?

3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid has a molecular weight of 566.49 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid is sourced from PubChem (CID 118607612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).