8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid

C31H32N6O3 — CID 153491186

IUPAC8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid
SMILESCC(C)C(=O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CN(C)Cc1cccc(n1)-c1cccc(n1)CN(C)C2
InChIInChI=1S/C31H32N6O3/c1-19(2)30(38)20-11-24-17-36(3)15-22-7-5-9-26(32-22)27-10-6-8-23(33-27)16-37(4)18-25-12-21(31(39)40)14-29(35-25)28(13-20)34-24/h5-14,19H,15-18H2,1-4H3,(H,39,40)
InChIKeyWLYBMRVUPOQSLB-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.71
Rot. Bonds3

About 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid

8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid (PubChem CID 153491186) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid.

Molecular Properties

Compound Name8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid
PubChem CID153491186
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid
SMILESCC(C)C(=O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CN(C)Cc1cccc(n1)-c1cccc(n1)CN(C)C2
InChIInChI=1S/C31H32N6O3/c1-19(2)30(38)20-11-24-17-36(3)15-22-7-5-9-26(32-22)27-10-6-8-23(33-27)16-37(4)18-25-12-21(31(39)40)14-29(35-25)28(13-20)34-24/h5-14,19H,15-18H2,1-4H3,(H,39,40)
InChIKeyWLYBMRVUPOQSLB-UHFFFAOYSA-N
XLogP4.71
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid?
The IUPAC name of 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid (CID 153491186) is 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid.
What is the SMILES notation for 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid?
The canonical SMILES for 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid is CC(C)C(=O)c1cc2nc(c1)-c1cc(C(=O)O)cc(n1)CN(C)Cc1cccc(n1)-c1cccc(n1)CN(C)C2.
What is the InChIKey of 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid?
The InChIKey is WLYBMRVUPOQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-19(2)30(38)20-11-24-17-36(3)15-22-7-5-9-26(32-22)27-10-6-8-23(33-27)16-37(4)18-25-12-21(31(39)40)14-29(35-25)28(13-20)34-24/h5-14,19H,15-18H2,1-4H3,(H,39,40).
What are the key properties of 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid?
8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid has a molecular weight of 536.64 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-25-(2-methylpropanoyl)-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4-carboxylic acid is sourced from PubChem (CID 153491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).