(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C17H20N4 — CID 118125314

IUPAC(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCc1cc(-c2ccc3c(n2)N[C@@H]2CN3CCC2C)ccn1
InChIInChI=1S/C17H20N4/c1-11-6-8-21-10-15(11)20-17-16(21)4-3-14(19-17)13-5-7-18-12(2)9-13/h3-5,7,9,11,15H,6,8,10H2,1-2H3,(H,19,20)/t11?,15-/m1/s1
InChIKeyMSKJYZQQTRPCFB-JOPIAHFSSA-N
MW280.38 g/mol
LogP3.09
Rot. Bonds1

About (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 118125314) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID118125314
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCc1cc(-c2ccc3c(n2)N[C@@H]2CN3CCC2C)ccn1
InChIInChI=1S/C17H20N4/c1-11-6-8-21-10-15(11)20-17-16(21)4-3-14(19-17)13-5-7-18-12(2)9-13/h3-5,7,9,11,15H,6,8,10H2,1-2H3,(H,19,20)/t11?,15-/m1/s1
InChIKeyMSKJYZQQTRPCFB-JOPIAHFSSA-N
XLogP3.09
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 118125314) is (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Cc1cc(-c2ccc3c(n2)N[C@@H]2CN3CCC2C)ccn1.
What is the InChIKey of (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is MSKJYZQQTRPCFB-JOPIAHFSSA-N. The full InChI is InChI=1S/C17H20N4/c1-11-6-8-21-10-15(11)20-17-16(21)4-3-14(19-17)13-5-7-18-12(2)9-13/h3-5,7,9,11,15H,6,8,10H2,1-2H3,(H,19,20)/t11?,15-/m1/s1.
What are the key properties of (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 280.38 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-10-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 118125314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).