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

C23H26N6O — CID 59148950

IUPAC14-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
SMILESCCN1CC(=O)NCCCc2cccc(c2)-c2ncnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C23H26N6O/c1-2-29-14-18-7-4-10-20(13-18)27-23-26-16-25-22(28-23)19-9-3-6-17(12-19)8-5-11-24-21(30)15-29/h3-4,6-7,9-10,12-13,16H,2,5,8,11,14-15H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyNRJZLTXKCHWGOG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.17
Rot. Bonds1

About 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

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 (PubChem CID 59148950) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID59148950
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name14-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
SMILESCCN1CC(=O)NCCCc2cccc(c2)-c2ncnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C23H26N6O/c1-2-29-14-18-7-4-10-20(13-18)27-23-26-16-25-22(28-23)19-9-3-6-17(12-19)8-5-11-24-21(30)15-29/h3-4,6-7,9-10,12-13,16H,2,5,8,11,14-15H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKeyNRJZLTXKCHWGOG-UHFFFAOYSA-N
XLogP3.17
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
formaldehyde;3,5,7,14,19,30-hexazapentacyclo[21.3.1.12,6.18,12.114,18]triaconta-1(26),2(30),3,5,8,10,12(29),23(27),24-nonaene
CID 143387534
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
3,5,7,14,20,26,31-heptazapentacyclo[22.3.1.12,6.18,12.114,18]hentriaconta-1(27),2(31),3,5,8,10,12(30),24(28),25-nonaen-19-one
CID 59148926
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
5-chloro-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 15952641
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
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
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
2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one
CID 175769649
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC(=O)NCCCc2cccc(c2)-c2ncnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 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?
The InChIKey is NRJZLTXKCHWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-29-14-18-7-4-10-20(13-18)27-23-26-16-25-22(28-23)19-9-3-6-17(12-19)8-5-11-24-21(30)15-29/h3-4,6-7,9-10,12-13,16H,2,5,8,11,14-15H2,1H3,(H,24,30)(H,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 402.50 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59148950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).