Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate

C₂₂H₂₈N₅O₅+ — CID 123417911

About Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate

Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate (PubChem CID 123417911) has the molecular formula C₂₂H₂₈N₅O₅+ and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate
• PubChem CID: 123417911
• Molecular Formula: C₂₂H₂₈N₅O₅+
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.21
• IUPAC Name: methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[nH]c1nc[nH+]c(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C22H27N5O5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26)/p+1
• InChIKey: IPRIIHRXFOLGBC-UHFFFAOYSA-O
• XLogP: 2.05
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate?

The IUPAC name of Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate (CID 123417911) is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate.

What is the SMILES notation for Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate?

The canonical SMILES for Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc[nH+]c(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate?

The InChIKey is IPRIIHRXFOLGBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26)/p+1.

What are the key properties of Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate?

Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate is sourced from PubChem (CID 123417911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123417911 — identifiers, structure, computed properties (public domain)

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