1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate

C47H36Cl5N3O10 — CID 102359692

About 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate

1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate (PubChem CID 102359692) has the molecular formula C47H36Cl5N3O10 and a molecular weight of 980.08 g/mol. Its IUPAC name is 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate
• PubChem CID: 102359692
• Molecular Formula: C47H36Cl5N3O10
• Molecular Weight: 980.08 g/mol
• Exact Mass: 977.08
• IUPAC Name: 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)[nH]c(=O)c3ccccc34)C[C@@H]2OC(=O)CCC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H36Cl5N3O10/c1-60-28-16-12-26(13-17-28)47(25-8-4-3-5-9-25,27-14-18-29(61-2)19-15-27)62-24-34-33(64-36(56)20-21-37(57)65-43-41(51)39(49)38(48)40(50)42(43)52)22-35(63-34)55-23-32-30-10-6-7-11-31(30)45(58)53-44(32)54-46(55)59/h3-19,23,33-35H,20-22,24H2,1-2H3,(H,53,54,58,59)/t33-,34+,35+/m0/s1
• InChIKey: YLYQPSQCWBFWNX-BMPTZRATSA-N
• XLogP: 10.12
• TPSA: 157.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.08
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate?

The IUPAC name of 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate (CID 102359692) is 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate.

What is the SMILES notation for 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate?

The canonical SMILES for 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)[nH]c(=O)c3ccccc34)C[C@@H]2OC(=O)CCC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate?

The InChIKey is YLYQPSQCWBFWNX-BMPTZRATSA-N. The full InChI is InChI=1S/C47H36Cl5N3O10/c1-60-28-16-12-26(13-17-28)47(25-8-4-3-5-9-25,27-14-18-29(61-2)19-15-27)62-24-34-33(64-36(56)20-21-37(57)65-43-41(51)39(49)38(48)40(50)42(43)52)22-35(63-34)55-23-32-30-10-6-7-11-31(30)45(58)53-44(32)54-46(55)59/h3-19,23,33-35H,20-22,24H2,1-2H3,(H,53,54,58,59)/t33-,34+,35+/m0/s1.

What are the key properties of 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate?

1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate has a molecular weight of 980.08 g/mol, XLogP of 10.12, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(3,6-dioxo-5H-pyrimido[4,5-c]isoquinolin-2-yl)oxolan-3-yl] 4-O-(2,3,4,5,6-pentachlorophenyl) butanedioate is sourced from PubChem (CID 102359692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).