2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C46H48N6O5 — CID 123431002

About 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123431002) has the molecular formula C46H48N6O5 and a molecular weight of 764.93 g/mol. Its IUPAC name is 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123431002
• Molecular Formula: C46H48N6O5
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.37
• IUPAC Name: 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(NC(=O)CCc3nc(N)ccc3CCc3nccc4c3CCCC4)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H48N6O5/c1-26-25-35-31(42(40(26)44(45(54)55)57-46(2,3)4)32-11-15-36-41-29(21-24-56-36)20-23-49-43(32)41)12-17-38(51-35)52-39(53)18-14-33-28(10-16-37(47)50-33)9-13-34-30-8-6-5-7-27(30)19-22-48-34/h10-12,15-17,19-20,22-23,25,44H,5-9,13-14,18,21,24H2,1-4H3,(H2,47,50)(H,54,55)(H,51,52,53)
• InChIKey: IYRFNXSOJJFJOJ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 162.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123431002) is 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(NC(=O)CCc3nc(N)ccc3CCc3nccc4c3CCCC4)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is IYRFNXSOJJFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O5/c1-26-25-35-31(42(40(26)44(45(54)55)57-46(2,3)4)32-11-15-36-41-29(21-24-56-36)20-23-49-43(32)41)12-17-38(51-35)52-39(53)18-14-33-28(10-16-37(47)50-33)9-13-34-30-8-6-5-7-27(30)19-22-48-34/h10-12,15-17,19-20,22-23,25,44H,5-9,13-14,18,21,24H2,1-4H3,(H2,47,50)(H,54,55)(H,51,52,53).

What are the key properties of 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 764.93 g/mol, XLogP of 8.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[6-amino-3-[2-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethyl]-2-pyridinyl]propanoylamino]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123431002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).