4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide

C19H17N9O2 — CID 10318983

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C19H17N9O2/c20-15(26-29)12-5-3-11(4-6-12)7-8-27-17-13(10-22-27)18-23-16(14-2-1-9-30-14)25-28(18)19(21)24-17/h1-6,9-10,29H,7-8H2,(H2,20,26)(H2,21,24)
InChIKeyLLSIOEGBVBQMDY-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.65
Rot. Bonds5

About 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 10318983) has the molecular formula C19H17N9O2 and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID10318983
Molecular FormulaC19H17N9O2
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C19H17N9O2/c20-15(26-29)12-5-3-11(4-6-12)7-8-27-17-13(10-22-27)18-23-16(14-2-1-9-30-14)25-28(18)19(21)24-17/h1-6,9-10,29H,7-8H2,(H2,20,26)(H2,21,24)
InChIKeyLLSIOEGBVBQMDY-UHFFFAOYSA-N
XLogP1.65
TPSA158.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide with MolForge

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Related Compounds

Preladenant
CID 10117987
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
CID 9912318
CID 9912318
Mre 3008-F20
CID 5310960
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
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-(4-methoxyphenyl)urea
CID 9801343
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-pyridin-4-ylurea;hydrochloride
CID 9887858
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-(3-Chlorophenyl)-3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 9910926
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-phenylurea
CID 9929470

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide (CID 10318983) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LLSIOEGBVBQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N9O2/c20-15(26-29)12-5-3-11(4-6-12)7-8-27-17-13(10-22-27)18-23-16(14-2-1-9-30-14)25-28(18)19(21)24-17/h1-6,9-10,29H,7-8H2,(H2,20,26)(H2,21,24).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 403.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 10318983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).