N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine

C17H19N5O — CID 75411209

IUPACN-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
SMILESCc1cccc(CNC[C@H]2COCc3nc4cccnc4n32)n1
InChIInChI=1S/C17H19N5O/c1-12-4-2-5-13(20-12)8-18-9-14-10-23-11-16-21-15-6-3-7-19-17(15)22(14)16/h2-7,14,18H,8-11H2,1H3/t14-/m0/s1
InChIKeyOCNFZFHTSMSJPW-AWEZNQCLSA-N
MW309.37 g/mol
LogP2.00
Rot. Bonds4

About N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine

N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine (PubChem CID 75411209) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine.

Molecular Properties

Compound NameN-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
PubChem CID75411209
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
SMILESCc1cccc(CNC[C@H]2COCc3nc4cccnc4n32)n1
InChIInChI=1S/C17H19N5O/c1-12-4-2-5-13(20-12)8-18-9-14-10-23-11-16-21-15-6-3-7-19-17(15)22(14)16/h2-7,14,18H,8-11H2,1H3/t14-/m0/s1
InChIKeyOCNFZFHTSMSJPW-AWEZNQCLSA-N
XLogP2.00
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The IUPAC name of N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine (CID 75411209) is N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine.
What is the SMILES notation for N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The canonical SMILES for N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine is Cc1cccc(CNC[C@H]2COCc3nc4cccnc4n32)n1.
What is the InChIKey of N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
The InChIKey is OCNFZFHTSMSJPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-4-2-5-13(20-12)8-18-9-14-10-23-11-16-21-15-6-3-7-19-17(15)22(14)16/h2-7,14,18H,8-11H2,1H3/t14-/m0/s1.
What are the key properties of N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine?
N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine has a molecular weight of 309.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine is sourced from PubChem (CID 75411209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).