8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid

C28H29ClN2O5 — CID 86723750

About 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid (PubChem CID 86723750) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
• PubChem CID: 86723750
• Molecular Formula: C28H29ClN2O5
• Molecular Weight: 509.00 g/mol
• Exact Mass: 508.18
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
• SMILES: Cc1cc(C)c(CN2CCc3c(C(=O)O)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
• InChI: InChI=1S/C28H29ClN2O5/c1-16(2)36-23-13-21(28(33)34)20-10-11-31(27(32)24(20)25(23)29)14-22-17(3)12-18(4)30-26(22)35-15-19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,33,34)
• InChIKey: RYAWPHJDJLJVOQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid (CID 86723750) is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid is Cc1cc(C)c(CN2CCc3c(C(=O)O)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid?

The InChIKey is RYAWPHJDJLJVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-16(2)36-23-13-21(28(33)34)20-10-11-31(27(32)24(20)25(23)29)14-22-17(3)12-18(4)30-26(22)35-15-19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,33,34).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid?

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid has a molecular weight of 509.00 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 86723750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).