8-benzyl-N-cyclohexyl-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

C40H41N5O4 — CID 164618241

IUPAC8-benzyl-N-cyclohexyl-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
SMILESO=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C40H41N5O4/c46-38-24-29-14-18-36(19-15-29)48-23-22-44-27-35(42-43-44)28-49-37-20-16-31(17-21-37)32-10-7-11-33(25-32)39(40(47)41-34-12-5-2-6-13-34)45(38)26-30-8-3-1-4-9-30/h1,3-4,7-11,14-21,25,27,34,39H,2,5-6,12-13,22-24,26,28H2,(H,41,47)
InChIKeyFOOHCUGLGSTSTL-UHFFFAOYSA-N
MW655.80 g/mol
LogP6.68
Rot. Bonds4

About 8-benzyl-N-cyclohexyl-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-cyclohexyl-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 164618241) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 8-benzyl-N-cyclohexyl-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-cyclohexyl-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 CID164618241
Molecular FormulaC40H41N5O4
Molecular Weight655.80 g/mol
Exact Mass655.32
IUPAC Name8-benzyl-N-cyclohexyl-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
SMILESO=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C40H41N5O4/c46-38-24-29-14-18-36(19-15-29)48-23-22-44-27-35(42-43-44)28-49-37-20-16-31(17-21-37)32-10-7-11-33(25-32)39(40(47)41-34-12-5-2-6-13-34)45(38)26-30-8-3-1-4-9-30/h1,3-4,7-11,14-21,25,27,34,39H,2,5-6,12-13,22-24,26,28H2,(H,41,47)
InChIKeyFOOHCUGLGSTSTL-UHFFFAOYSA-N
XLogP6.68
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-benzyl-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 164618241) is 8-benzyl-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 O=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of 8-benzyl-N-cyclohexyl-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 FOOHCUGLGSTSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O4/c46-38-24-29-14-18-36(19-15-29)48-23-22-44-27-35(42-43-44)28-49-37-20-16-31(17-21-37)32-10-7-11-33(25-32)39(40(47)41-34-12-5-2-6-13-34)45(38)26-30-8-3-1-4-9-30/h1,3-4,7-11,14-21,25,27,34,39H,2,5-6,12-13,22-24,26,28H2,(H,41,47).
What are the key properties of 8-benzyl-N-cyclohexyl-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-cyclohexyl-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 655.80 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-N-cyclohexyl-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 164618241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).