5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

C19H20N4O — CID 135929101

IUPAC5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)C(C)(C)C(=O)N3
InChIInChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-13-15(21-18(24)19(13,2)3)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyHRQZDSHGKWEGEH-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.58
Rot. Bonds

About 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one

5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (PubChem CID 135929101) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.

Molecular Properties

Compound Name5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
PubChem CID135929101
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
SMILESCc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)C(C)(C)C(=O)N3
InChIInChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-13-15(21-18(24)19(13,2)3)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyHRQZDSHGKWEGEH-UHFFFAOYSA-N
XLogP3.58
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The IUPAC name of 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one (CID 135929101) is 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one.
What is the SMILES notation for 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The canonical SMILES for 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)C(C)(C)C(=O)N3.
What is the InChIKey of 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
The InChIKey is HRQZDSHGKWEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-9-10-5-4-6-11-12-7-13-15(21-18(24)19(13,2)3)8-14(12)20-16(11)17(10)23-22-9/h7-8,20H,4-6H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one?
5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one has a molecular weight of 320.40 g/mol, XLogP of 3.58, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,16-trimethyl-7,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one is sourced from PubChem (CID 135929101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).