7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C16H25N5 — CID 12671220

IUPAC7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H25N5/c1-11-12-7-8-20(16(5,6)9-15(2,3)4)13(12)21-14(19-11)17-10-18-21/h10H,7-9H2,1-6H3
InChIKeyQIPMDBFUGRCGHQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.01
Rot. Bonds2

About 7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671220) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 7-methyl-3-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671220
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H25N5/c1-11-12-7-8-20(16(5,6)9-15(2,3)4)13(12)21-14(19-11)17-10-18-21/h10H,7-9H2,1-6H3
InChIKeyQIPMDBFUGRCGHQ-UHFFFAOYSA-N
XLogP3.01
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671220) is 7-methyl-3-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CCN2C(C)(C)CC(C)(C)C.
What is the InChIKey of 7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is QIPMDBFUGRCGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-11-12-7-8-20(16(5,6)9-15(2,3)4)13(12)21-14(19-11)17-10-18-21/h10H,7-9H2,1-6H3.
What are the key properties of 7-methyl-3-(2,4,4-trimethylpentan-2-yl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-(2,4,4-trimethylpentan-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 287.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2,4,4-trimethylpentan-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 12671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).