2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C70H62F3N7O10 — CID 123695908

About 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123695908) has the molecular formula C70H62F3N7O10 and a molecular weight of 1218.30 g/mol. Its IUPAC name is 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123695908
• Molecular Formula: C70H62F3N7O10
• Molecular Weight: 1218.30 g/mol
• Exact Mass: 1217.45
• IUPAC Name: 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(ccc(=O)n2Cc2cccc3c2cnn3CC2Cc3ccnc4c(-c5c(C(OC(C)(C)C)C(=O)O)c(C)cc6c5ccc(=O)n6Cc5cncc(C(F)(F)F)c5)ccc(c34)O2)c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C70H62F3N7O10/c1-36-26-50-44(14-18-54(81)78(50)33-38-28-42(31-74-30-38)70(71,72)73)60(56(36)64(66(83)84)89-68(3,4)5)47-13-17-53-59-40(21-24-76-63(47)59)29-43(88-53)35-80-49-11-9-10-41(48(49)32-77-80)34-79-51-27-37(2)57(65(67(85)86)90-69(6,7)8)61(45(51)15-19-55(79)82)46-12-16-52-58-39(22-25-87-52)20-23-75-62(46)58/h9-21,23-24,26-28,30-32,43,64-65H,22,25,29,33-35H2,1-8H3,(H,83,84)(H,85,86)
• InChIKey: QMTPYINTQJLVNS-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 212.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.30
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123695908) is 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2Cc2cccc3c2cnn3CC2Cc3ccnc4c(-c5c(C(OC(C)(C)C)C(=O)O)c(C)cc6c5ccc(=O)n6Cc5cncc(C(F)(F)F)c5)ccc(c34)O2)c(-c2ccc3c4c(ccnc24)CCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QMTPYINTQJLVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62F3N7O10/c1-36-26-50-44(14-18-54(81)78(50)33-38-28-42(31-74-30-38)70(71,72)73)60(56(36)64(66(83)84)89-68(3,4)5)47-13-17-53-59-40(21-24-76-63(47)59)29-43(88-53)35-80-49-11-9-10-41(48(49)32-77-80)34-79-51-27-37(2)57(65(67(85)86)90-69(6,7)8)61(45(51)15-19-55(79)82)46-12-16-52-58-39(22-25-87-52)20-23-75-62(46)58/h9-21,23-24,26-28,30-32,43,64-65H,22,25,29,33-35H2,1-8H3,(H,83,84)(H,85,86).

What are the key properties of 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1218.30 g/mol, XLogP of 13.04, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[[10-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-methyl-2-oxo-1-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]methyl]indazol-4-yl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123695908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).