7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C17H19N5O — CID 12666110

IUPAC7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2C(C)COc1ccccc1
InChIInChI=1S/C17H19N5O/c1-12(10-23-14-6-4-3-5-7-14)21-9-8-15-13(2)20-17-18-11-19-22(17)16(15)21/h3-7,11-12H,8-10H2,1-2H3
InChIKeyZOPDZFDHCTUFJN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.26
Rot. Bonds4

About 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12666110) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12666110
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2C(C)COc1ccccc1
InChIInChI=1S/C17H19N5O/c1-12(10-23-14-6-4-3-5-7-14)21-9-8-15-13(2)20-17-18-11-19-22(17)16(15)21/h3-7,11-12H,8-10H2,1-2H3
InChIKeyZOPDZFDHCTUFJN-UHFFFAOYSA-N
XLogP2.26
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12666110) is 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CCN2C(C)COc1ccccc1.
What is the InChIKey of 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is ZOPDZFDHCTUFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12(10-23-14-6-4-3-5-7-14)21-9-8-15-13(2)20-17-18-11-19-22(17)16(15)21/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 309.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(1-phenoxypropan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12666110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).