5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C13H18N4O — CID 167172659

IUPAC5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCOc1cnc2c(c1)nc1n2CCN(C(C)C)C1
InChIInChI=1S/C13H18N4O/c1-9(2)16-4-5-17-12(8-16)15-11-6-10(18-3)7-14-13(11)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyFRPRDXNGYHKSFW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.66
Rot. Bonds2

About 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 167172659) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID167172659
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCOc1cnc2c(c1)nc1n2CCN(C(C)C)C1
InChIInChI=1S/C13H18N4O/c1-9(2)16-4-5-17-12(8-16)15-11-6-10(18-3)7-14-13(11)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyFRPRDXNGYHKSFW-UHFFFAOYSA-N
XLogP1.66
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 167172659) is 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is COc1cnc2c(c1)nc1n2CCN(C(C)C)C1.
What is the InChIKey of 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is FRPRDXNGYHKSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)16-4-5-17-12(8-16)15-11-6-10(18-3)7-14-13(11)17/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 246.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-11-propan-2-yl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 167172659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).