magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide

C42H45BrCl2MgN8O8 — CID 158558664

About magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide

magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide (PubChem CID 158558664) has the molecular formula C42H45BrCl2MgN8O8 and a molecular weight of 964.98 g/mol. Its IUPAC name is magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide
• PubChem CID: 158558664
• Molecular Formula: C42H45BrCl2MgN8O8
• Molecular Weight: 964.98 g/mol
• Exact Mass: 962.18
• IUPAC Name: magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide
• SMILES: C1CCOC1.COC(=O)c1nc(Cl)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(Cl)c12.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C19H19ClN4O3.C18H15ClN4O4.C4H8O.CH3.BrH.Mg/c1-8-14(9(2)27-24-8)11-6-12-10(7-13(11)26-5)15-16(20)22-18(19(3,4)25)23-17(15)21-12;1-7-13(8(2)27-23-7)10-5-11-9(6-12(10)25-3)14-15(19)21-17(18(24)26-4)22-16(14)20-11;1-2-4-5-3-1;;;/h6-7,25H,1-5H3,(H,21,22,23);5-6H,1-4H3,(H,20,21,22);1-4H2;1H3;1H;/q;;;-1;;+2/p-1
• InChIKey: UXAHGWHFRJGVHF-UHFFFAOYSA-M
• XLogP: 5.97
• TPSA: 209.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.98
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide?

The IUPAC name of magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide (CID 158558664) is magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide.

What is the SMILES notation for magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide?

The canonical SMILES for magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide is C1CCOC1.COC(=O)c1nc(Cl)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(Cl)c12.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide?

The InChIKey is UXAHGWHFRJGVHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClN4O3.C18H15ClN4O4.C4H8O.CH3.BrH.Mg/c1-8-14(9(2)27-24-8)11-6-12-10(7-13(11)26-5)15-16(20)22-18(19(3,4)25)23-17(15)21-12;1-7-13(8(2)27-23-7)10-5-11-9(6-12(10)25-3)14-15(19)21-17(18(24)26-4)22-16(14)20-11;1-2-4-5-3-1;;;/h6-7,25H,1-5H3,(H,21,22,23);5-6H,1-4H3,(H,20,21,22);1-4H2;1H3;1H;/q;;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide?

magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide has a molecular weight of 964.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-[4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol;methyl 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylate;oxolane;bromide is sourced from PubChem (CID 158558664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).