N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide

C27H21N7O — CID 46206465

IUPACN-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
SMILESO=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C27H21N7O/c35-26(21-14-8-3-9-15-21)30-27-29-24-22(18-33(31-24)17-16-19-10-4-1-5-11-19)25-28-23(32-34(25)27)20-12-6-2-7-13-20/h1-15,18H,16-17H2,(H,29,30,31,35)
InChIKeyVSWCOBIDKGRDKM-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.64
Rot. Bonds6

About N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide

N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide (PubChem CID 46206465) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide.

Molecular Properties

Compound NameN-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
PubChem CID46206465
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC NameN-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide
SMILESO=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIInChI=1S/C27H21N7O/c35-26(21-14-8-3-9-15-21)30-27-29-24-22(18-33(31-24)17-16-19-10-4-1-5-11-19)25-28-23(32-34(25)27)20-12-6-2-7-13-20/h1-15,18H,16-17H2,(H,29,30,31,35)
InChIKeyVSWCOBIDKGRDKM-UHFFFAOYSA-N
XLogP4.64
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide with MolForge

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Related Compounds

N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
CID 23400214
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
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-[4-(4-fluorophenyl)-11-methyl-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 46206468
N-[4-(4-chlorophenyl)-11-methyl-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 46206469
N-[4-(4-bromophenyl)-11-methyl-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 46206809
N-[11-methyl-4-(4-nitrophenyl)-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 46206811
N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237928
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 118724198
N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 707946
3-Methyl-N'-{1-methyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL}benzohydrazide
CID 16194258

Frequently Asked Questions

What is the IUPAC name of N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide?
The IUPAC name of N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide (CID 46206465) is N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide.
What is the SMILES notation for N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide?
The canonical SMILES for N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide is O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1.
What is the InChIKey of N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide?
The InChIKey is VSWCOBIDKGRDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O/c35-26(21-14-8-3-9-15-21)30-27-29-24-22(18-33(31-24)17-16-19-10-4-1-5-11-19)25-28-23(32-34(25)27)20-12-6-2-7-13-20/h1-15,18H,16-17H2,(H,29,30,31,35).
What are the key properties of N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide?
N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]benzamide is sourced from PubChem (CID 46206465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).