2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid

C42H48ClN3O4 — CID 126617453

About 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid

2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid (PubChem CID 126617453) has the molecular formula C42H48ClN3O4 and a molecular weight of 694.32 g/mol. Its IUPAC name is 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid
• PubChem CID: 126617453
• Molecular Formula: C42H48ClN3O4
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.33
• IUPAC Name: 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid
• SMILES: Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CN(C)CC4CCOCC4)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1
• InChI: InChI=1S/C42H48ClN3O4/c1-27-6-4-8-37(43)36(27)25-46-16-13-30-20-33(9-10-34(30)24-46)42-38(26-45(3)23-29-14-18-49-19-15-29)44-28(2)35(22-40(47)48)41(42)32-11-12-39-31(21-32)7-5-17-50-39/h4,6,8-12,20-21,29H,5,7,13-19,22-26H2,1-3H3,(H,47,48)
• InChIKey: LSJIMEUELDELGW-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid (CID 126617453) is 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(CN(C)CC4CCOCC4)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1.

What is the InChIKey of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid?

The InChIKey is LSJIMEUELDELGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN3O4/c1-27-6-4-8-37(43)36(27)25-46-16-13-30-20-33(9-10-34(30)24-46)42-38(26-45(3)23-29-14-18-49-19-15-29)44-28(2)35(22-40(47)48)41(42)32-11-12-39-31(21-32)7-5-17-50-39/h4,6,8-12,20-21,29H,5,7,13-19,22-26H2,1-3H3,(H,47,48).

What are the key properties of 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid?

2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid has a molecular weight of 694.32 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 126617453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).