N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine

C13H18N4O — CID 75411208

IUPACN-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@H]1COCc2nc3cccnc3n21
InChIInChI=1S/C13H18N4O/c1-9(2)15-6-10-7-18-8-12-16-11-4-3-5-14-13(11)17(10)12/h3-5,9-10,15H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyBHTAIHANLADSIB-JTQLQIEISA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds3

About N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine

N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine (PubChem CID 75411208) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine
PubChem CID75411208
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@H]1COCc2nc3cccnc3n21
InChIInChI=1S/C13H18N4O/c1-9(2)15-6-10-7-18-8-12-16-11-4-3-5-14-13(11)17(10)12/h3-5,9-10,15H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyBHTAIHANLADSIB-JTQLQIEISA-N
XLogP1.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine?
The IUPAC name of N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine (CID 75411208) is N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine is CC(C)NC[C@H]1COCc2nc3cccnc3n21.
What is the InChIKey of N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine?
The InChIKey is BHTAIHANLADSIB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)15-6-10-7-18-8-12-16-11-4-3-5-14-13(11)17(10)12/h3-5,9-10,15H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine?
N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine has a molecular weight of 246.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine is sourced from PubChem (CID 75411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).