1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine

C16H23N5O — CID 75411205

IUPAC1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine
SMILESCN1CCC(NC[C@H]2COCc3nc4cccnc4n32)CC1
InChIInChI=1S/C16H23N5O/c1-20-7-4-12(5-8-20)18-9-13-10-22-11-15-19-14-3-2-6-17-16(14)21(13)15/h2-3,6,12-13,18H,4-5,7-11H2,1H3/t13-/m0/s1
InChIKeyRFOCFKONWBIJQP-ZDUSSCGKSA-N
MW301.39 g/mol
LogP1.19
Rot. Bonds3

About 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine

1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine (PubChem CID 75411205) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine
PubChem CID75411205
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine
SMILESCN1CCC(NC[C@H]2COCc3nc4cccnc4n32)CC1
InChIInChI=1S/C16H23N5O/c1-20-7-4-12(5-8-20)18-9-13-10-22-11-15-19-14-3-2-6-17-16(14)21(13)15/h2-3,6,12-13,18H,4-5,7-11H2,1H3/t13-/m0/s1
InChIKeyRFOCFKONWBIJQP-ZDUSSCGKSA-N
XLogP1.19
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-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 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine (CID 75411205) is 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine is CN1CCC(NC[C@H]2COCc3nc4cccnc4n32)CC1.
What is the InChIKey of 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine?
The InChIKey is RFOCFKONWBIJQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O/c1-20-7-4-12(5-8-20)18-9-13-10-22-11-15-19-14-3-2-6-17-16(14)21(13)15/h2-3,6,12-13,18H,4-5,7-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine?
1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine has a molecular weight of 301.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 75411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).