8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

C46H55N5O4 — CID 164615571

IUPAC8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C46H55N5O4/c1-2-3-4-5-6-7-8-9-10-14-28-47-46(53)45-40-19-15-18-39(32-40)38-22-26-43(27-23-38)55-35-41-34-50(49-48-41)29-30-54-42-24-20-36(21-25-42)31-44(52)51(45)33-37-16-12-11-13-17-37/h11-13,15-27,32,34,45H,2-10,14,28-31,33,35H2,1H3,(H,47,53)
InChIKeyXKIOWSSWHKLMFI-UHFFFAOYSA-N
MW741.98 g/mol
LogP9.27
Rot. Bonds14

About 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (PubChem CID 164615571) has the molecular formula C46H55N5O4 and a molecular weight of 741.98 g/mol. Its IUPAC name is 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.

Molecular Properties

Compound Name8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
PubChem CID164615571
Molecular FormulaC46H55N5O4
Molecular Weight741.98 g/mol
Exact Mass741.43
IUPAC Name8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C46H55N5O4/c1-2-3-4-5-6-7-8-9-10-14-28-47-46(53)45-40-19-15-18-39(32-40)38-22-26-43(27-23-38)55-35-41-34-50(49-48-41)29-30-54-42-24-20-36(21-25-42)31-44(52)51(45)33-37-16-12-11-13-17-37/h11-13,15-27,32,34,45H,2-10,14,28-31,33,35H2,1H3,(H,47,53)
InChIKeyXKIOWSSWHKLMFI-UHFFFAOYSA-N
XLogP9.27
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The IUPAC name of 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (CID 164615571) is 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.
What is the SMILES notation for 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The canonical SMILES for 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The InChIKey is XKIOWSSWHKLMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O4/c1-2-3-4-5-6-7-8-9-10-14-28-47-46(53)45-40-19-15-18-39(32-40)38-22-26-43(27-23-38)55-35-41-34-50(49-48-41)29-30-54-42-24-20-36(21-25-42)31-44(52)51(45)33-37-16-12-11-13-17-37/h11-13,15-27,32,34,45H,2-10,14,28-31,33,35H2,1H3,(H,47,53).
What are the key properties of 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide has a molecular weight of 741.98 g/mol, XLogP of 9.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is sourced from PubChem (CID 164615571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).