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

C24H27N7O — CID 59148926

IUPAC3,5,7,14,20,26,31-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
SMILESO=C1NCCCc2cncc(c2)-c2ncnc(n2)Nc2cccc(c2)CN2CCCC1C2
InChIInChI=1S/C24H27N7O/c32-23-19-6-3-9-31(15-19)14-18-4-1-7-21(11-18)29-24-28-16-27-22(30-24)20-10-17(12-25-13-20)5-2-8-26-23/h1,4,7,10-13,16,19H,2-3,5-6,8-9,14-15H2,(H,26,32)(H,27,28,29,30)
InChIKeyXECPZBKUXYNVBK-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.95
Rot. Bonds

About 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

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 (PubChem CID 59148926) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5,7,14,20,26,31-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
PubChem CID59148926
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3,5,7,14,20,26,31-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
SMILESO=C1NCCCc2cncc(c2)-c2ncnc(n2)Nc2cccc(c2)CN2CCCC1C2
InChIInChI=1S/C24H27N7O/c32-23-19-6-3-9-31(15-19)14-18-4-1-7-21(11-18)29-24-28-16-27-22(30-24)20-10-17(12-25-13-20)5-2-8-26-23/h1,4,7,10-13,16,19H,2-3,5-6,8-9,14-15H2,(H,26,32)(H,27,28,29,30)
InChIKeyXECPZBKUXYNVBK-UHFFFAOYSA-N
XLogP2.95
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
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
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
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
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
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
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
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
21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
CID 134238364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCCc2cncc(c2)-c2ncnc(n2)Nc2cccc(c2)CN2CCCC1C2.
What is the InChIKey of 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?
The InChIKey is XECPZBKUXYNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c32-23-19-6-3-9-31(15-19)14-18-4-1-7-21(11-18)29-24-28-16-27-22(30-24)20-10-17(12-25-13-20)5-2-8-26-23/h1,4,7,10-13,16,19H,2-3,5-6,8-9,14-15H2,(H,26,32)(H,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 429.53 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59148926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).