3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene

C18H12N4 — CID 140949440

IUPAC3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene
SMILESCn1ccc2c3ncccc3c3nc4ccccc4nc3c21
InChIInChI=1S/C18H12N4/c1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16/h2-10H,1H3
InChIKeyGIIPZEFAGIFWNZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.82
Rot. Bonds

About 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene

3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene (PubChem CID 140949440) has the molecular formula C18H12N4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene
PubChem CID140949440
Molecular FormulaC18H12N4
Molecular Weight284.32 g/mol
Exact Mass284.11
IUPAC Name3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene
SMILESCn1ccc2c3ncccc3c3nc4ccccc4nc3c21
InChIInChI=1S/C18H12N4/c1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16/h2-10H,1H3
InChIKeyGIIPZEFAGIFWNZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 140949511
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CID 56973553
ethane;6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 145351041
bis(2-pyridin-2-ylpyridine);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
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CID 163955325
platinum(2+);6-pyridin-2-ylquinoxalino[2,3-f][1,10]phenanthroline;chloride
CID 71543302
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457
5,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 168875580
methane;1-methylpyrrolo[2,3-b]pyridine
CID 142434166
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene?
The IUPAC name of 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene (CID 140949440) is 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene.
What is the SMILES notation for 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene?
The canonical SMILES for 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene is Cn1ccc2c3ncccc3c3nc4ccccc4nc3c21.
What is the InChIKey of 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene?
The InChIKey is GIIPZEFAGIFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4/c1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16/h2-10H,1H3.
What are the key properties of 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene?
3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene has a molecular weight of 284.32 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,8,14,21-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),4,7(12),8,10,13,15,17,19-decaene is sourced from PubChem (CID 140949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).