(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

C21H21N7O — CID 118969300

IUPAC(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
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cccnn2)[C@H]2CCCN3C2)cn1
InChIInChI=1S/C21H21N7O/c1-14-6-7-15(12-22-14)17-8-9-18-20(24-17)28(16-4-3-11-27(18)13-16)21(29)25-19-5-2-10-23-26-19/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,25,26,29)/t16-/m0/s1
InChIKeyNFVGXSIEJDHJKU-INIZCTEOSA-N
MW387.45 g/mol
LogP3.26
Rot. Bonds2

About (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

(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 (PubChem CID 118969300) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118969300
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name(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
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cccnn2)[C@H]2CCCN3C2)cn1
InChIInChI=1S/C21H21N7O/c1-14-6-7-15(12-22-14)17-8-9-18-20(24-17)28(16-4-3-11-27(18)13-16)21(29)25-19-5-2-10-23-26-19/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,25,26,29)/t16-/m0/s1
InChIKeyNFVGXSIEJDHJKU-INIZCTEOSA-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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cccnn2)[C@H]2CCCN3C2)cn1.
What is the InChIKey of (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?
The InChIKey is NFVGXSIEJDHJKU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-14-6-7-15(12-22-14)17-8-9-18-20(24-17)28(16-4-3-11-27(18)13-16)21(29)25-19-5-2-10-23-26-19/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,25,26,29)/t16-/m0/s1.
What are the key properties of (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?
(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 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-(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 is sourced from PubChem (CID 118969300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).