23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene

C29H38N8 — CID 126496786

IUPAC23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
SMILESc1cc2cc(c1)Nc1cc(ccn1)-c1cnc(nc1)CN(CC1CC1)CCNCCN1CCN(CC1)C2
InChIInChI=1S/C29H38N8/c1-2-24-16-27(3-1)34-28-17-25(6-7-31-28)26-18-32-29(33-19-26)22-37(20-23-4-5-23)11-9-30-8-10-35-12-14-36(21-24)15-13-35/h1-3,6-7,16-19,23,30H,4-5,8-15,20-22H2,(H,31,34)
InChIKeyYPVHHXUYQLYSOZ-UHFFFAOYSA-N
MW498.68 g/mol
LogP3.21
Rot. Bonds2

About 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene

23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene (PubChem CID 126496786) has the molecular formula C29H38N8 and a molecular weight of 498.68 g/mol. Its IUPAC name is 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene.

Molecular Properties

Compound Name23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
PubChem CID126496786
Molecular FormulaC29H38N8
Molecular Weight498.68 g/mol
Exact Mass498.32
IUPAC Name23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
SMILESc1cc2cc(c1)Nc1cc(ccn1)-c1cnc(nc1)CN(CC1CC1)CCNCCN1CCN(CC1)C2
InChIInChI=1S/C29H38N8/c1-2-24-16-27(3-1)34-28-17-25(6-7-31-28)26-18-32-29(33-19-26)22-37(20-23-4-5-23)11-9-30-8-10-35-12-14-36(21-24)15-13-35/h1-3,6-7,16-19,23,30H,4-5,8-15,20-22H2,(H,31,34)
InChIKeyYPVHHXUYQLYSOZ-UHFFFAOYSA-N
XLogP3.21
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene with MolForge

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Related Compounds

23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118429776
imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium
CID 144936801
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
CID 134238353
1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
CID 10840372
25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
CID 126492674
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
11-methoxy-19,22-dimethyl-5,7,14,19,22,24-hexazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8(30),9,11,23,26-nonaen-18-one
CID 143861848
24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
CID 160713796
1,5,7,11,15,17,21,24,29-nonazatetracyclo[19.5.5.23,6.216,19]pentatriaconta-3,5,16,18,32,34-hexaene
CID 102314844
26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
CID 123257333
25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
CID 123193093
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538

Frequently Asked Questions

What is the IUPAC name of 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The IUPAC name of 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene (CID 126496786) is 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene.
What is the SMILES notation for 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The canonical SMILES for 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene is c1cc2cc(c1)Nc1cc(ccn1)-c1cnc(nc1)CN(CC1CC1)CCNCCN1CCN(CC1)C2.
What is the InChIKey of 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
The InChIKey is YPVHHXUYQLYSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8/c1-2-24-16-27(3-1)34-28-17-25(6-7-31-28)26-18-32-29(33-19-26)22-37(20-23-4-5-23)11-9-30-8-10-35-12-14-36(21-24)15-13-35/h1-3,6-7,16-19,23,30H,4-5,8-15,20-22H2,(H,31,34).
What are the key properties of 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene?
23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene has a molecular weight of 498.68 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene is sourced from PubChem (CID 126496786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).