2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

C60H52N6O15 — CID 71622023

About 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid

2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (PubChem CID 71622023) has the molecular formula C60H52N6O15 and a molecular weight of 1097.10 g/mol. Its IUPAC name is 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
• PubChem CID: 71622023
• Molecular Formula: C60H52N6O15
• Molecular Weight: 1097.10 g/mol
• Exact Mass: 1096.35
• IUPAC Name: 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
• SMILES: Cc1c(-c2cccc(OCCOCCOCCOCCOc3cccc(-c4c(C)c(C(=O)c5ccc6c(=O)n(CC(=O)O)c(=O)[nH]c6c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1
• InChI: InChI=1S/C60H52N6O15/c1-35-51(47-13-3-5-19-63(47)53(35)55(71)39-15-17-43-45(31-39)61-59(75)65(57(43)73)33-49(67)68)37-9-7-11-41(29-37)80-27-25-78-23-21-77-22-24-79-26-28-81-42-12-8-10-38(30-42)52-36(2)54(64-20-6-4-14-48(52)64)56(72)40-16-18-44-46(32-40)62-60(76)66(58(44)74)34-50(69)70/h3-20,29-32H,21-28,33-34H2,1-2H3,(H,61,75)(H,62,76)(H,67,68)(H,69,70)
• InChIKey: NEDNSHSCYAGJIR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 273.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.10
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?

The IUPAC name of 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid (CID 71622023) is 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?

The canonical SMILES for 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is Cc1c(-c2cccc(OCCOCCOCCOCCOc3cccc(-c4c(C)c(C(=O)c5ccc6c(=O)n(CC(=O)O)c(=O)[nH]c6c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1.

What is the InChIKey of 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?

The InChIKey is NEDNSHSCYAGJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N6O15/c1-35-51(47-13-3-5-19-63(47)53(35)55(71)39-15-17-43-45(31-39)61-59(75)65(57(43)73)33-49(67)68)37-9-7-11-41(29-37)80-27-25-78-23-21-77-22-24-79-26-28-81-42-12-8-10-38(30-42)52-36(2)54(64-20-6-4-14-48(52)64)56(72)40-16-18-44-46(32-40)62-60(76)66(58(44)74)34-50(69)70/h3-20,29-32H,21-28,33-34H2,1-2H3,(H,61,75)(H,62,76)(H,67,68)(H,69,70).

What are the key properties of 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid?

2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid has a molecular weight of 1097.10 g/mol, XLogP of 6.29, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid is sourced from PubChem (CID 71622023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).