16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene

C26H22N8 — CID 148569364

IUPAC16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene
SMILESCN1Cc2cccc(c2)-c2ccnc3nc([nH]c23)-c2n[nH]c3ccc(cc23)-c2cnn(C)c2C1
InChIInChI=1S/C26H22N8/c1-33-13-15-4-3-5-16(10-15)18-8-9-27-25-23(18)29-26(30-25)24-19-11-17(6-7-21(19)31-32-24)20-12-28-34(2)22(20)14-33/h3-12H,13-14H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyMWOOSVBHEMIVCJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.51
Rot. Bonds

About 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene

16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene (PubChem CID 148569364) has the molecular formula C26H22N8 and a molecular weight of 446.52 g/mol. Its IUPAC name is 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene.

Molecular Properties

Compound Name16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene
PubChem CID148569364
Molecular FormulaC26H22N8
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene
SMILESCN1Cc2cccc(c2)-c2ccnc3nc([nH]c23)-c2n[nH]c3ccc(cc23)-c2cnn(C)c2C1
InChIInChI=1S/C26H22N8/c1-33-13-15-4-3-5-16(10-15)18-8-9-27-25-23(18)29-26(30-25)24-19-11-17(6-7-21(19)31-32-24)20-12-28-34(2)22(20)14-33/h3-12H,13-14H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyMWOOSVBHEMIVCJ-UHFFFAOYSA-N
XLogP4.51
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene with MolForge

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Related Compounds

16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
CID 153295741
2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 136937864
10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene
CID 153295770
7-pyridin-4-yl-2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-imidazo[4,5-b]pyridine
CID 136937796
7-pyridin-2-yl-2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-imidazo[4,5-b]pyridine
CID 136937783
5-[3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
CID 137133900
1-[5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
CID 136937780
2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridine
CID 136937844
2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
CID 136938023
7-(3-fluorophenyl)-2-[5-[5-(2-phenylethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridine
CID 145035876
2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridine
CID 137042283
2-(5-piperidin-4-yl-1H-indazol-3-yl)-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
CID 136937956

Frequently Asked Questions

What is the IUPAC name of 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene?
The IUPAC name of 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene (CID 148569364) is 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene.
What is the SMILES notation for 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene?
The canonical SMILES for 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene is CN1Cc2cccc(c2)-c2ccnc3nc([nH]c23)-c2n[nH]c3ccc(cc23)-c2cnn(C)c2C1.
What is the InChIKey of 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene?
The InChIKey is MWOOSVBHEMIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8/c1-33-13-15-4-3-5-16(10-15)18-8-9-27-25-23(18)29-26(30-25)24-19-11-17(6-7-21(19)31-32-24)20-12-28-34(2)22(20)14-33/h3-12H,13-14H2,1-2H3,(H,31,32)(H,27,29,30).
What are the key properties of 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene?
16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene has a molecular weight of 446.52 g/mol, XLogP of 4.51, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-dimethyl-3,6,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2(32),4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene is sourced from PubChem (CID 148569364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).