N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine

C23H20N6 — CID 11850149

IUPACN-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine
SMILESCc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C23H20N6/c1-15-21-20-13-19(18-11-7-4-8-12-18)28-29(20)16(2)25-22(21)23(27-26-15)24-14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyKTTRAUBMJOVXKB-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.57
Rot. Bonds4

About N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine

N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine (PubChem CID 11850149) has the molecular formula C23H20N6 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine.

Molecular Properties

Compound NameN-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine
PubChem CID11850149
Molecular FormulaC23H20N6
Molecular Weight380.45 g/mol
Exact Mass380.17
IUPAC NameN-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine
SMILESCc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C23H20N6/c1-15-21-20-13-19(18-11-7-4-8-12-18)28-29(20)16(2)25-22(21)23(27-26-15)24-14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyKTTRAUBMJOVXKB-UHFFFAOYSA-N
XLogP4.57
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine?
The IUPAC name of N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine (CID 11850149) is N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine.
What is the SMILES notation for N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine?
The canonical SMILES for N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine is Cc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12.
What is the InChIKey of N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine?
The InChIKey is KTTRAUBMJOVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6/c1-15-21-20-13-19(18-11-7-4-8-12-18)28-29(20)16(2)25-22(21)23(27-26-15)24-14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine?
N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine has a molecular weight of 380.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-10-amine is sourced from PubChem (CID 11850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).