7,7-dimethyl-5-propan-2-yl-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

C21H24N4O — CID 135961180

IUPAC7,7-dimethyl-5-propan-2-yl-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
SMILESCC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C21H24N4O/c1-11(2)25-17-8-14-13-7-5-6-12-10-22-24-18(12)19(13)23-16(14)9-15(17)21(3,4)20(25)26/h8-11,23H,5-7H2,1-4H3,(H,22,24)
InChIKeyDGDFJUIHEGKWAO-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.08
Rot. Bonds1

About 7,7-dimethyl-5-propan-2-yl-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-propan-2-yl-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 135961180) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 7,7-dimethyl-5-propan-2-yl-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-propan-2-yl-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 CID135961180
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name7,7-dimethyl-5-propan-2-yl-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
SMILESCC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C21H24N4O/c1-11(2)25-17-8-14-13-7-5-6-12-10-22-24-18(12)19(13)23-16(14)9-15(17)21(3,4)20(25)26/h8-11,23H,5-7H2,1-4H3,(H,22,24)
InChIKeyDGDFJUIHEGKWAO-UHFFFAOYSA-N
XLogP4.08
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-5-propan-2-yl-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
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
N-Isopropyl-N-(1-methyl-1H-pyrazol-4-ylmethyl)-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10271497
1-oxo-N-(1H-pyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397731
(1R,2S)-2-(3-((E)-2-(6-methylpyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one
CID 58486240
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyrrolidin-2-one
CID 118959907
N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 156291609
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(1H-pyrazol-4-yl)phenyl)methanone
CID 46880814
Phenyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylic acidisobutyl-methyl-amide
CID 135957039

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-propan-2-yl-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-propan-2-yl-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 135961180) is 7,7-dimethyl-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)N1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 7,7-dimethyl-5-propan-2-yl-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 DGDFJUIHEGKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-11(2)25-17-8-14-13-7-5-6-12-10-22-24-18(12)19(13)23-16(14)9-15(17)21(3,4)20(25)26/h8-11,23H,5-7H2,1-4H3,(H,22,24).
What are the key properties of 7,7-dimethyl-5-propan-2-yl-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-propan-2-yl-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 348.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-propan-2-yl-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 135961180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).