16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene

C16H11N5 — CID 140951121

IUPAC16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene
SMILESCn1cnc2cc3c(cc21)c1cccnc1n1ccnc31
InChIInChI=1S/C16H11N5/c1-20-9-19-13-7-12-11(8-14(13)20)10-3-2-4-17-15(10)21-6-5-18-16(12)21/h2-9H,1H3
InChIKeyVYMXJFKEROYQHN-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.92
Rot. Bonds

About 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene

16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene (PubChem CID 140951121) has the molecular formula C16H11N5 and a molecular weight of 273.30 g/mol. Its IUPAC name is 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene.

Molecular Properties

Compound Name16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene
PubChem CID140951121
Molecular FormulaC16H11N5
Molecular Weight273.30 g/mol
Exact Mass273.10
IUPAC Name16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene
SMILESCn1cnc2cc3c(cc21)c1cccnc1n1ccnc31
InChIInChI=1S/C16H11N5/c1-20-9-19-13-7-12-11(8-14(13)20)10-3-2-4-17-15(10)21-6-5-18-16(12)21/h2-9H,1H3
InChIKeyVYMXJFKEROYQHN-UHFFFAOYSA-N
XLogP2.92
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene with MolForge

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Related Compounds

3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140948921
4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
CID 140949151
5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
CID 157237535
12,15-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene
CID 155769701
9-(7-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610709
7,10-dimethylimidazo[1,2-f]phenanthridine
CID 58943988
imidazo[1,2-f]phenanthridin-7-amine
CID 138528854
17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene
CID 140950443
9-(6-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610806
19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
CID 140949539
9-methylpyrido[2,3-b]indole
CID 12596580
2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140949970

Frequently Asked Questions

What is the IUPAC name of 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene?
The IUPAC name of 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene (CID 140951121) is 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene.
What is the SMILES notation for 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene?
The canonical SMILES for 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene is Cn1cnc2cc3c(cc21)c1cccnc1n1ccnc31.
What is the InChIKey of 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene?
The InChIKey is VYMXJFKEROYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5/c1-20-9-19-13-7-12-11(8-14(13)20)10-3-2-4-17-15(10)21-6-5-18-16(12)21/h2-9H,1H3.
What are the key properties of 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene?
16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene has a molecular weight of 273.30 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene is sourced from PubChem (CID 140951121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).