2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

C30H37N3O5 — CID 10118789

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 10118789) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 10118789
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(CC2c3c(OC(C)C)ccc(OC)c3CCN2CC(=O)NCc2ccccn2)cc1OC
• InChI: InChI=1S/C30H37N3O5/c1-20(2)38-27-12-11-25(35-3)23-13-15-33(19-29(34)32-18-22-8-6-7-14-31-22)24(30(23)27)16-21-9-10-26(36-4)28(17-21)37-5/h6-12,14,17,20,24H,13,15-16,18-19H2,1-5H3,(H,32,34)
• InChIKey: RTCVKRBTBBZWQK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 10118789) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CC2c3c(OC(C)C)ccc(OC)c3CCN2CC(=O)NCc2ccccn2)cc1OC.

What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is RTCVKRBTBBZWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-20(2)38-27-12-11-25(35-3)23-13-15-33(19-29(34)32-18-22-8-6-7-14-31-22)24(30(23)27)16-21-9-10-26(36-4)28(17-21)37-5/h6-12,14,17,20,24H,13,15-16,18-19H2,1-5H3,(H,32,34).

What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 519.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 10118789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).