(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C22H28N6O — CID 153196751

IUPAC(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCC1CCCN(c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@@H]2CCCN3C2)C1
InChIInChI=1S/C22H28N6O/c1-16-6-4-13-27(14-16)20-10-9-18-21(25-20)28(17-7-5-12-26(18)15-17)22(29)24-19-8-2-3-11-23-19/h2-3,8-11,16-17H,4-7,12-15H2,1H3,(H,23,24,29)/t16?,17-/m1/s1
InChIKeyWJCWZEDWEHREFR-ZYMOGRSISA-N
MW392.51 g/mol
LogP3.73
Rot. Bonds2

About (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 153196751) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID153196751
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCC1CCCN(c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@@H]2CCCN3C2)C1
InChIInChI=1S/C22H28N6O/c1-16-6-4-13-27(14-16)20-10-9-18-21(25-20)28(17-7-5-12-26(18)15-17)22(29)24-19-8-2-3-11-23-19/h2-3,8-11,16-17H,4-7,12-15H2,1H3,(H,23,24,29)/t16?,17-/m1/s1
InChIKeyWJCWZEDWEHREFR-ZYMOGRSISA-N
XLogP3.73
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158229199
(9R)-N-pyrimidin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437407
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
5-(6-piperidin-1-yl-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107292
(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 158130436
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
(6R)-N-pyridin-2-yl-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974556
5-N-cyclopropyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140675854
(9S)-5-N-[(2S)-1-hydroxypropan-2-yl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358097
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969061
(9S)-5-(4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 147959764

Frequently Asked Questions

What is the IUPAC name of (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 153196751) is (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is CC1CCCN(c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@@H]2CCCN3C2)C1.
What is the InChIKey of (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WJCWZEDWEHREFR-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H28N6O/c1-16-6-4-13-27(14-16)20-10-9-18-21(25-20)28(17-7-5-12-26(18)15-17)22(29)24-19-8-2-3-11-23-19/h2-3,8-11,16-17H,4-7,12-15H2,1H3,(H,23,24,29)/t16?,17-/m1/s1.
What are the key properties of (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 153196751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).