Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

C₃₁H₃₅N₅O₇ — CID 155940143

About Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (PubChem CID 155940143) has the molecular formula C₃₁H₃₅N₅O₇ and a molecular weight of 589.65 g/mol. Its IUPAC name is formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

• Compound Name: Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• PubChem CID: 155940143
• Molecular Formula: C₃₁H₃₅N₅O₇
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• SMILES: COc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2.O=CO
• InChI: InChI=1S/C30H33N5O5.CH2O2/c1-21-13-26(40-32-21)18-29(36)34-9-12-39-28-17-24(3-4-27(28)37-2)30-31-5-6-35(30)25-15-22(14-23(16-25)20-34)19-33-7-10-38-11-8-33;2-1-3/h3-6,13-17H,7-12,18-20H2,1-2H3;1H,(H,2,3)
• InChIKey: NCJXUAHILHENSO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 132.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?

The IUPAC name of Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (CID 155940143) is formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.

What is the SMILES notation for Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?

The canonical SMILES for Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is COc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2.O=CO.

What is the InChIKey of Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?

The InChIKey is NCJXUAHILHENSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5.CH2O2/c1-21-13-26(40-32-21)18-29(36)34-9-12-39-28-17-24(3-4-27(28)37-2)30-31-5-6-35(30)25-15-22(14-23(16-25)20-34)19-33-7-10-38-11-8-33;2-1-3/h3-6,13-17H,7-12,18-20H2,1-2H3;1H,(H,2,3).

What are the key properties of Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?

Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 589.65 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 155940143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155940143 — identifiers, structure, computed properties (public domain)

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