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

C16H17N5 — CID 52914122

IUPAC7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2[C@H](C)c1ccccc1
InChIInChI=1S/C16H17N5/c1-11-14-8-9-20(12(2)13-6-4-3-5-7-13)15(14)21-16(19-11)17-10-18-21/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyKLHJCRXZKQLXFF-GFCCVEGCSA-N
MW279.35 g/mol
LogP2.56
Rot. Bonds2

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

7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 52914122) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID52914122
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2[C@H](C)c1ccccc1
InChIInChI=1S/C16H17N5/c1-11-14-8-9-20(12(2)13-6-4-3-5-7-13)15(14)21-16(19-11)17-10-18-21/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyKLHJCRXZKQLXFF-GFCCVEGCSA-N
XLogP2.56
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 52914122) is 7-methyl-3-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CCN2[C@H](C)c1ccccc1.
What is the InChIKey of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is KLHJCRXZKQLXFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N5/c1-11-14-8-9-20(12(2)13-6-4-3-5-7-13)15(14)21-16(19-11)17-10-18-21/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 279.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(1R)-1-phenylethyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 52914122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).