2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid

C34H41ClN4O5 — CID 123695051

About 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid

2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid (PubChem CID 123695051) has the molecular formula C34H41ClN4O5 and a molecular weight of 621.18 g/mol. Its IUPAC name is 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 123695051
• Molecular Formula: C34H41ClN4O5
• Molecular Weight: 621.18 g/mol
• Exact Mass: 620.28
• IUPAC Name: 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1cc(C)c(CN2CCc3c(CN)cc(OC(C)CC4CCN(CC(=O)O)C4)c(Cl)c3C2=O)c(OCc2ccccc2)n1
• InChI: InChI=1S/C34H41ClN4O5/c1-21-13-22(2)37-33(43-20-24-7-5-4-6-8-24)28(21)18-39-12-10-27-26(16-36)15-29(32(35)31(27)34(39)42)44-23(3)14-25-9-11-38(17-25)19-30(40)41/h4-8,13,15,23,25H,9-12,14,16-20,36H2,1-3H3,(H,40,41)
• InChIKey: RANCHWQMNGKOQX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.18
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid (CID 123695051) is 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid is Cc1cc(C)c(CN2CCc3c(CN)cc(OC(C)CC4CCN(CC(=O)O)C4)c(Cl)c3C2=O)c(OCc2ccccc2)n1.

What is the InChIKey of 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is RANCHWQMNGKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O5/c1-21-13-22(2)37-33(43-20-24-7-5-4-6-8-24)28(21)18-39-12-10-27-26(16-36)15-29(32(35)31(27)34(39)42)44-23(3)14-25-9-11-38(17-25)19-30(40)41/h4-8,13,15,23,25H,9-12,14,16-20,36H2,1-3H3,(H,40,41).

What are the key properties of 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid?

2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 621.18 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 123695051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).