(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

C17H13N9O3 — CID 11545602

IUPAC(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
SMILESCn1cc2c(nc(NC(=O)/N=c3/ccccn3O)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O3/c1-24-9-10-13(22-24)20-16(21-17(27)18-12-6-2-3-7-25(12)28)26-15(10)19-14(23-26)11-5-4-8-29-11/h2-9,28H,1H3,(H,20,21,22,27)/b18-12-
InChIKeyLUICGNZJTOOUFK-PDGQHHTCSA-N
MW391.35 g/mol
LogP1.44
Rot. Bonds2

About (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

(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 (PubChem CID 11545602) has the molecular formula C17H13N9O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11545602
Molecular FormulaC17H13N9O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name(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
SMILESCn1cc2c(nc(NC(=O)/N=c3/ccccn3O)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O3/c1-24-9-10-13(22-24)20-16(21-17(27)18-12-6-2-3-7-25(12)28)26-15(10)19-14(23-26)11-5-4-8-29-11/h2-9,28H,1H3,(H,20,21,22,27)/b18-12-
InChIKeyLUICGNZJTOOUFK-PDGQHHTCSA-N
XLogP1.44
TPSA140.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-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
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-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
1-[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]-3-(2-methoxyphenyl)urea
CID 11112543
4-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-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 71459268
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc2c(nc(NC(=O)/N=c3/ccccn3O)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of (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?
The InChIKey is LUICGNZJTOOUFK-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H13N9O3/c1-24-9-10-13(22-24)20-16(21-17(27)18-12-6-2-3-7-25(12)28)26-15(10)19-14(23-26)11-5-4-8-29-11/h2-9,28H,1H3,(H,20,21,22,27)/b18-12-.
What are the key properties of (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?
(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 has a molecular weight of 391.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11545602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).