1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid

C38H47N3O5 — CID 123388918

About 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid

1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid (PubChem CID 123388918) has the molecular formula C38H47N3O5 and a molecular weight of 625.81 g/mol. Its IUPAC name is 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid
• PubChem CID: 123388918
• Molecular Formula: C38H47N3O5
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.35
• IUPAC Name: 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid
• SMILES: Cc1cccc(C2C=CC=C(n3ncc(C(=O)O)c3OC(C)C)C(C)C2C)c1OCc1ccc2c(c1C)CCN(C1CCOC1)C2
• InChI: InChI=1S/C38H47N3O5/c1-23(2)46-37-34(38(42)43)19-39-41(37)35-12-8-10-32(25(4)26(35)5)33-11-7-9-24(3)36(33)45-21-29-14-13-28-20-40(30-16-18-44-22-30)17-15-31(28)27(29)6/h7-14,19,23,25-26,30,32H,15-18,20-22H2,1-6H3,(H,42,43)
• InChIKey: MZSKGOCCNKLVEP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The IUPAC name of 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid (CID 123388918) is 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid is Cc1cccc(C2C=CC=C(n3ncc(C(=O)O)c3OC(C)C)C(C)C2C)c1OCc1ccc2c(c1C)CCN(C1CCOC1)C2.

What is the InChIKey of 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

The InChIKey is MZSKGOCCNKLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O5/c1-23(2)46-37-34(38(42)43)19-39-41(37)35-12-8-10-32(25(4)26(35)5)33-11-7-9-24(3)36(33)45-21-29-14-13-28-20-40(30-16-18-44-22-30)17-15-31(28)27(29)6/h7-14,19,23,25-26,30,32H,15-18,20-22H2,1-6H3,(H,42,43).

What are the key properties of 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid?

1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid has a molecular weight of 625.81 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,7-dimethyl-5-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]cyclohepta-1,3-dien-1-yl]-5-propan-2-yloxypyrazole-4-carboxylic acid is sourced from PubChem (CID 123388918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).