N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide

C41H43N9O5 — CID 91415087

IUPACN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
SMILESC=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1
InChIInChI=1S/C21H16N4O3.C20H27N5O2/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26;26-18(21-9-13-24-11-2-1-3-12-24)8-7-17-23-16-6-4-5-15-19(16)25(17)14-10-22-20(15)27/h2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27)
InChIKeyFYOGNMYORWIMNN-UHFFFAOYSA-N
MW741.85 g/mol
LogP4.86
Rot. Bonds9

About N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide

N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 91415087) has the molecular formula C41H43N9O5 and a molecular weight of 741.85 g/mol. Its IUPAC name is N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

Compound NameN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
PubChem CID91415087
Molecular FormulaC41H43N9O5
Molecular Weight741.85 g/mol
Exact Mass741.34
IUPAC NameN-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
SMILESC=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1
InChIInChI=1S/C21H16N4O3.C20H27N5O2/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26;26-18(21-9-13-24-11-2-1-3-12-24)8-7-17-23-16-6-4-5-15-19(16)25(17)14-10-22-20(15)27/h2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27)
InChIKeyFYOGNMYORWIMNN-UHFFFAOYSA-N
XLogP4.86
TPSA165.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.85
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-Chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
CID 91430639
N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 137389034
N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 137389483
2-[5-[2-(Trifluoromethoxy)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946262
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 157138369
Methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
CID 102293315
Methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate
CID 102293324
Methyl 2-[6-(furan-2-yl)indolo[1,2-a]quinoxalin-1-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
CID 102293329
3-Butyl-7-ethyl-8-[5-(3-nitrophenyl)furan-2-yl]purine-2,6-dione
CID 5193806
2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 5295592
2-(5-Nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 9861042
2-(Furan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 9878231

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The IUPAC name of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide (CID 91415087) is N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide.
What is the SMILES notation for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The canonical SMILES for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide is C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.
What is the InChIKey of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?
The InChIKey is FYOGNMYORWIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3.C20H27N5O2/c1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26;26-18(21-9-13-24-11-2-1-3-12-24)8-7-17-23-16-6-4-5-15-19(16)25(17)14-10-22-20(15)27/h2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27).
What are the key properties of N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?
N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 741.85 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 91415087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).