(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide

C21H21N7O — CID 130436578

IUPAC(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
SMILESCN(C)c1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN32)cn1
InChIInChI=1S/C21H21N7O/c1-26(2)18-9-6-14(13-23-18)15-7-8-16-20(24-15)28(19-10-12-27(16)19)21(29)25-17-5-3-4-11-22-17/h3-9,11,13,19H,10,12H2,1-2H3,(H,22,25,29)/t19-/m0/s1
InChIKeyNTVKKINGILWMSW-IBGZPJMESA-N
MW387.45 g/mol
LogP3.19
Rot. Bonds3

About (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide

(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide (PubChem CID 130436578) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide.

Molecular Properties

Compound Name(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
PubChem CID130436578
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
SMILESCN(C)c1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN32)cn1
InChIInChI=1S/C21H21N7O/c1-26(2)18-9-6-14(13-23-18)15-7-8-16-20(24-15)28(19-10-12-27(16)19)21(29)25-17-5-3-4-11-22-17/h3-9,11,13,19H,10,12H2,1-2H3,(H,22,25,29)/t19-/m0/s1
InChIKeyNTVKKINGILWMSW-IBGZPJMESA-N
XLogP3.19
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide with MolForge

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Related Compounds

(5S)-9-(3,5-dimethyl-1,2-oxazol-4-yl)-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide
CID 130437418
(9S)-5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350702
(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)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118125332
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193
(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
(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-(6-ethyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107090
(4R)-4-methyl-7-phenyl-N-pyridin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125294
(9S)-5-(6-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969300
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The IUPAC name of (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide (CID 130436578) is (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide.
What is the SMILES notation for (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The canonical SMILES for (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide is CN(C)c1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN32)cn1.
What is the InChIKey of (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
The InChIKey is NTVKKINGILWMSW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N7O/c1-26(2)18-9-6-14(13-23-18)15-7-8-16-20(24-15)28(19-10-12-27(16)19)21(29)25-17-5-3-4-11-22-17/h3-9,11,13,19H,10,12H2,1-2H3,(H,22,25,29)/t19-/m0/s1.
What are the key properties of (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide?
(5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[6-(dimethylamino)-3-pyridinyl]-N-pyridin-2-yl-2,6,8-triazatricyclo[5.4.0.02,5]undeca-1(7),8,10-triene-6-carboxamide is sourced from PubChem (CID 130436578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).