N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide

C16H13N7O2 — CID 134155693

IUPACN-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)
InChIKeyRKYLNOINWNNTQG-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.62
Rot. Bonds4

About N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide

N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide (PubChem CID 134155693) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide
PubChem CID134155693
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC NameN-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide
SMILESC#CCCC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)
InChIKeyRKYLNOINWNNTQG-UHFFFAOYSA-N
XLogP1.62
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide with MolForge

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Related Compounds

(3Z)-1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-hydroxy-2-pyridinylidene)urea
CID 11545602
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
CID 11497238
N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 71457405
4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10587109
N-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-phenylphenyl)acetamide
CID 45481766
tert-butyl N-[3-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]propyl]carbamate
CID 140612767
tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
CID 140612770
N-cycloheptyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 71450242
N-(11-methyl-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl)-2-phenylacetamide
CID 46206467
tert-butyl 5-[2-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]ethylperoxy]pentanoate
CID 134132496
N-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-3-ylacetamide
CID 45482086
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]pentanamide
CID 10642873

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide?
The IUPAC name of N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide (CID 134155693) is N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide is C#CCCC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide?
The InChIKey is RKYLNOINWNNTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24).
What are the key properties of N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide?
N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide has a molecular weight of 335.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide is sourced from PubChem (CID 134155693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).