10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene

C30H28N4O4 — CID 44606661

About 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene

10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene (PubChem CID 44606661) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene.

Molecular Properties

• Compound Name: 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene
• PubChem CID: 44606661
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene
• SMILES: C1=N/c2ccccc2OCCOCc2cccc(n2)COCCOc2ccccc2/N=C/c2cccc/1n2
• InChI: InChI=1S/C30H28N4O4/c1-3-13-29-27(11-1)31-19-23-7-5-8-24(33-23)20-32-28-12-2-4-14-30(28)38-18-16-36-22-26-10-6-9-25(34-26)21-35-15-17-37-29/h1-14,19-20H,15-18,21-22H2/b31-19+,32-20+
• InChIKey: FRFUEHQLPLRQBR-GKTLAHRSSA-N
• XLogP: 5.48
• TPSA: 87.42 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene?

The IUPAC name of 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene (CID 44606661) is 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene.

What is the SMILES notation for 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene?

The canonical SMILES for 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene is C1=N/c2ccccc2OCCOCc2cccc(n2)COCCOc2ccccc2/N=C/c2cccc/1n2.

What is the InChIKey of 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene?

The InChIKey is FRFUEHQLPLRQBR-GKTLAHRSSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-13-29-27(11-1)31-19-23-7-5-8-24(33-23)20-32-28-12-2-4-14-30(28)38-18-16-36-22-26-10-6-9-25(34-26)21-35-15-17-37-29/h1-14,19-20H,15-18,21-22H2/b31-19+,32-20+.

What are the key properties of 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene?

10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene has a molecular weight of 508.58 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13,21,24-tetraoxa-3,31,37,38-tetrazapentacyclo[31.3.1.115,19.04,9.025,30]octatriaconta-1(37),2,4,6,8,15(38),16,18,25,27,29,31,33,35-tetradecaene is sourced from PubChem (CID 44606661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).