4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

C20H17N7O — CID 135470411

IUPAC4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIInChI=1S/C20H17N7O/c21-20-24-18-16(12-22-26(18)11-10-13-4-2-1-3-5-13)19-23-17(25-27(19)20)14-6-8-15(28)9-7-14/h1-9,12,28H,10-11H2,(H2,21,24)
InChIKeyNVZPXCAHWZJVHG-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.67
Rot. Bonds4

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

4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (PubChem CID 135470411) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.

Molecular Properties

Compound Name4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
PubChem CID135470411
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIInChI=1S/C20H17N7O/c21-20-24-18-16(12-22-26(18)11-10-13-4-2-1-3-5-13)19-23-17(25-27(19)20)14-6-8-15(28)9-7-14/h1-9,12,28H,10-11H2,(H2,21,24)
InChIKeyNVZPXCAHWZJVHG-UHFFFAOYSA-N
XLogP2.67
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The IUPAC name of 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (CID 135470411) is 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.
What is the SMILES notation for 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The canonical SMILES for 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12.
What is the InChIKey of 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The InChIKey is NVZPXCAHWZJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c21-20-24-18-16(12-22-26(18)11-10-13-4-2-1-3-5-13)19-23-17(25-27(19)20)14-6-8-15(28)9-7-14/h1-9,12,28H,10-11H2,(H2,21,24).
What are the key properties of 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol has a molecular weight of 371.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is sourced from PubChem (CID 135470411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).