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

C21H21N7O — CID 118969340

IUPAC(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccncc1-c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCCN2C1
InChIInChI=1S/C21H21N7O/c1-14-8-10-22-12-16(14)17-6-7-18-20(24-17)28(15-4-3-11-27(18)13-15)21(29)25-19-5-2-9-23-26-19/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,25,26,29)/t15-/m0/s1
InChIKeyHOURTPXBGONWKG-HNNXBMFYSA-N
MW387.45 g/mol
LogP3.26
Rot. Bonds2

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

(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969340) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118969340
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccncc1-c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCCN2C1
InChIInChI=1S/C21H21N7O/c1-14-8-10-22-12-16(14)17-6-7-18-20(24-17)28(15-4-3-11-27(18)13-15)21(29)25-19-5-2-9-23-26-19/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,25,26,29)/t15-/m0/s1
InChIKeyHOURTPXBGONWKG-HNNXBMFYSA-N
XLogP3.26
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-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)-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
5-N-cyclopropyl-8-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824596
(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
(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
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(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
(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
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-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675848
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969040
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(4-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 118969340) is (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1ccncc1-c1ccc2c(n1)N(C(=O)Nc1cccnn1)[C@H]1CCCN2C1.
What is the InChIKey of (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HOURTPXBGONWKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-14-8-10-22-12-16(14)17-6-7-18-20(24-17)28(15-4-3-11-27(18)13-15)21(29)25-19-5-2-9-23-26-19/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,25,26,29)/t15-/m0/s1.
What are the key properties of (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(4-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).