23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one

C26H31N5O3 — CID 135095705

IUPAC23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
SMILESCN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2cccc(c2)C(=O)N2CCCC(C1)C2
InChIInChI=1S/C26H31N5O3/c1-29-15-20-7-9-24(10-8-20)34-19-23-18-31(28-27-23)12-13-33-25-6-2-5-22(14-25)26(32)30-11-3-4-21(16-29)17-30/h2,5-10,14,18,21H,3-4,11-13,15-17,19H2,1H3
InChIKeyAOXCXXISNIUPIM-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.23
Rot. Bonds

About 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one

23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one (PubChem CID 135095705) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one.

Molecular Properties

Compound Name23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
PubChem CID135095705
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
SMILESCN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2cccc(c2)C(=O)N2CCCC(C1)C2
InChIInChI=1S/C26H31N5O3/c1-29-15-20-7-9-24(10-8-20)34-19-23-18-31(28-27-23)12-13-33-25-6-2-5-22(14-25)26(32)30-11-3-4-21(16-29)17-30/h2,5-10,14,18,21H,3-4,11-13,15-17,19H2,1H3
InChIKeyAOXCXXISNIUPIM-UHFFFAOYSA-N
XLogP3.23
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one?
The IUPAC name of 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one (CID 135095705) is 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one.
What is the SMILES notation for 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one?
The canonical SMILES for 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one is CN1Cc2ccc(cc2)OCc2cn(nn2)CCOc2cccc(c2)C(=O)N2CCCC(C1)C2.
What is the InChIKey of 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one?
The InChIKey is AOXCXXISNIUPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-29-15-20-7-9-24(10-8-20)34-19-23-18-31(28-27-23)12-13-33-25-6-2-5-22(14-25)26(32)30-11-3-4-21(16-29)17-30/h2,5-10,14,18,21H,3-4,11-13,15-17,19H2,1H3.
What are the key properties of 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one?
23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one has a molecular weight of 461.57 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one is sourced from PubChem (CID 135095705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).