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

C24H27ClN8O — CID 15952641

IUPAC5-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
SMILESO=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN1
InChIInChI=1S/C24H27ClN8O/c25-19-10-17-11-21(13-19)30-24-29-16-28-23(31-24)18-3-5-26-20(12-18)2-1-4-27-22(34)15-33-8-6-32(14-17)7-9-33/h3,5,10-13,16H,1-2,4,6-9,14-15H2,(H,27,34)(H,28,29,30,31)
InChIKeyZYXXEAMCTGOGSB-UHFFFAOYSA-N
MW478.99 g/mol
LogP2.51
Rot. Bonds

About 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

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 (PubChem CID 15952641) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID15952641
Molecular FormulaC24H27ClN8O
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name5-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
SMILESO=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN1
InChIInChI=1S/C24H27ClN8O/c25-19-10-17-11-21(13-19)30-24-29-16-28-23(31-24)18-3-5-26-20(12-18)2-1-4-27-22(34)15-33-8-6-32(14-17)7-9-33/h3,5,10-13,16H,1-2,4,6-9,14-15H2,(H,27,34)(H,28,29,30,31)
InChIKeyZYXXEAMCTGOGSB-UHFFFAOYSA-N
XLogP2.51
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
10-chloro-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 118427986
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
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
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
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
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
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
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
CID 70804602
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2ncnc(n2)-c2ccnc(c2)CCCN1.
What is the InChIKey of 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?
The InChIKey is ZYXXEAMCTGOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O/c25-19-10-17-11-21(13-19)30-24-29-16-28-23(31-24)18-3-5-26-20(12-18)2-1-4-27-22(34)15-33-8-6-32(14-17)7-9-33/h3,5,10-13,16H,1-2,4,6-9,14-15H2,(H,27,34)(H,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 478.99 g/mol, XLogP of 2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15952641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).