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

C25H29ClN8O — CID 118427986

IUPAC10-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
SMILESO=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2nccc(n2)-c2ccc(nc2)NCCCN1
InChIInChI=1S/C25H29ClN8O/c26-20-12-18-13-21(14-20)31-25-29-7-4-22(32-25)19-2-3-23(30-15-19)27-5-1-6-28-24(35)17-34-10-8-33(16-18)9-11-34/h2-4,7,12-15H,1,5-6,8-11,16-17H2,(H,27,30)(H,28,35)(H,29,31,32)
InChIKeyQRLYNGRDEYXCQP-UHFFFAOYSA-N
MW493.02 g/mol
LogP2.98
Rot. Bonds

About 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

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 (PubChem CID 118427986) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID118427986
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name10-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
SMILESO=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2nccc(n2)-c2ccc(nc2)NCCCN1
InChIInChI=1S/C25H29ClN8O/c26-20-12-18-13-21(14-20)31-25-29-7-4-22(32-25)19-2-3-23(30-15-19)27-5-1-6-28-24(35)17-34-10-8-33(16-18)9-11-34/h2-4,7,12-15H,1,5-6,8-11,16-17H2,(H,27,30)(H,28,35)(H,29,31,32)
InChIKeyQRLYNGRDEYXCQP-UHFFFAOYSA-N
XLogP2.98
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
CID 10043239
19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide
CID 134238393
20,24-dimethyl-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-nonaene
CID 123266067
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
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
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
20,24-dimethyl-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-18-one
CID 118428100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN2CCN(CC2)Cc2cc(Cl)cc(c2)Nc2nccc(n2)-c2ccc(nc2)NCCCN1.
What is the InChIKey of 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?
The InChIKey is QRLYNGRDEYXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c26-20-12-18-13-21(14-20)31-25-29-7-4-22(32-25)19-2-3-23(30-15-19)27-5-1-6-28-24(35)17-34-10-8-33(16-18)9-11-34/h2-4,7,12-15H,1,5-6,8-11,16-17H2,(H,27,30)(H,28,35)(H,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 493.02 g/mol, XLogP of 2.98, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118427986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).