21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one

C28H36N8O — CID 59375827

IUPAC21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
SMILESCCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)C1
InChIInChI=1S/C28H36N8O/c1-2-34-10-9-29-28(37)20-36-13-11-35(12-14-36)19-23-6-4-8-25(16-23)33-27-17-26(30-21-31-27)32-24-7-3-5-22(15-24)18-34/h3-8,15-17,21H,2,9-14,18-20H2,1H3,(H,29,37)(H2,30,31,32,33)
InChIKeySIBAJHQBTHPERL-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.03
Rot. Bonds1

About 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one

21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one (PubChem CID 59375827) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one.

Molecular Properties

Compound Name21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
PubChem CID59375827
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
SMILESCCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)C1
InChIInChI=1S/C28H36N8O/c1-2-34-10-9-29-28(37)20-36-13-11-35(12-14-36)19-23-6-4-8-25(16-23)33-27-17-26(30-21-31-27)32-24-7-3-5-22(15-24)18-34/h3-8,15-17,21H,2,9-14,18-20H2,1H3,(H,29,37)(H2,30,31,32,33)
InChIKeySIBAJHQBTHPERL-UHFFFAOYSA-N
XLogP3.03
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one with MolForge

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Related Compounds

24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
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
14-ethyl-3,5,7,14,17,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),21(25),22-nonaen-16-one
CID 59148950
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
1,8,10,12,17,22,25,31-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
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
23-methylsulfonyl-5,7,14,17,20,23,26,33-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 118427949
18-ethyl-3,5,7,15,18,23,28-heptazatetracyclo[20.3.1.12,6.18,12]octacosa-1(26),2(28),3,5,8,10,12(27),22,24-nonaen-16-one;2,2,2-trifluoroacetic acid
CID 15952735
(19S,22S)-22-(2-methylpropyl)-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaene-20,23-dione
CID 59375707
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
31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione
CID 102346475

Frequently Asked Questions

What is the IUPAC name of 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one?
The IUPAC name of 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one (CID 59375827) is 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one.
What is the SMILES notation for 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one?
The canonical SMILES for 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one is CCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)C1.
What is the InChIKey of 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one?
The InChIKey is SIBAJHQBTHPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-2-34-10-9-29-28(37)20-36-13-11-35(12-14-36)19-23-6-4-8-25(16-23)33-27-17-26(30-21-31-27)32-24-7-3-5-22(15-24)18-34/h3-8,15-17,21H,2,9-14,18-20H2,1H3,(H,29,37)(H2,30,31,32,33).
What are the key properties of 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one?
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one has a molecular weight of 500.65 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one is sourced from PubChem (CID 59375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).