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

C18H18N4O — CID 135961187

IUPAC7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)Nc2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C18H18N4O/c1-18(2)12-7-13-11(6-14(12)21-17(18)23)10-5-3-4-9-8-19-22-15(9)16(10)20-13/h6-8,20H,3-5H2,1-2H3,(H,19,22)(H,21,23)
InChIKeyPMEJJYLBBGJZSW-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.28
Rot. Bonds

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

7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961187) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961187
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)Nc2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C18H18N4O/c1-18(2)12-7-13-11(6-14(12)21-17(18)23)10-5-3-4-9-8-19-22-15(9)16(10)20-13/h6-8,20H,3-5H2,1-2H3,(H,19,22)(H,21,23)
InChIKeyPMEJJYLBBGJZSW-UHFFFAOYSA-N
XLogP3.28
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Aki-001
CID 135564980
7,7,16-Trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135929100
5,5,16-Trimethyl-7,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135929101
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(2-methyl-1H-indol-3-yl)methylidene]propanehydrazide
CID 135606750
N-Isopropyl-N-(2-methyl-2H-pyrazol-3-ylmethyl)-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10156985
N-Isopropyl-N-(1-methyl-1H-pyrazol-3-ylmethyl)-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10221771
(1R*,2S*)-2-(3-((E)-2-(pyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486164
(1R,2S)-2-(3-((E)-2-(6-methylpyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one
CID 58486240
(1R*,2S*)-(E)-2-(3-(2-(pyridin-4-yl)vinyl)-1H-indazol-6-yl)spiro-[cyclo-propane-1,3'-indolin]-2'-one
CID 58486267
N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 156291609
Phenyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylic acidisobutyl-methyl-amide
CID 135957039
N-[(2-methylpyrazol-3-yl)methyl]-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016386

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961187) is 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1(C)C(=O)Nc2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is PMEJJYLBBGJZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-18(2)12-7-13-11(6-14(12)21-17(18)23)10-5-3-4-9-8-19-22-15(9)16(10)20-13/h6-8,20H,3-5H2,1-2H3,(H,19,22)(H,21,23).
What are the key properties of 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 306.37 g/mol, XLogP of 3.28, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).