(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C15H22N4O — CID 128918379

IUPAC(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCc1cc(NC(=O)N2CC[C@@H]3CCCC[C@@H]32)nnc1C
InChIInChI=1S/C15H22N4O/c1-10-9-14(18-17-11(10)2)16-15(20)19-8-7-12-5-3-4-6-13(12)19/h9,12-13H,3-8H2,1-2H3,(H,16,18,20)/t12-,13-/m0/s1
InChIKeyBCPAFBXQQFLMKK-STQMWFEESA-N
MW274.37 g/mol
LogP2.89
Rot. Bonds1

About (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 128918379) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID128918379
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCc1cc(NC(=O)N2CC[C@@H]3CCCC[C@@H]32)nnc1C
InChIInChI=1S/C15H22N4O/c1-10-9-14(18-17-11(10)2)16-15(20)19-8-7-12-5-3-4-6-13(12)19/h9,12-13H,3-8H2,1-2H3,(H,16,18,20)/t12-,13-/m0/s1
InChIKeyBCPAFBXQQFLMKK-STQMWFEESA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 128918379) is (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is Cc1cc(NC(=O)N2CC[C@@H]3CCCC[C@@H]32)nnc1C.
What is the InChIKey of (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is BCPAFBXQQFLMKK-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O/c1-10-9-14(18-17-11(10)2)16-15(20)19-8-7-12-5-3-4-6-13(12)19/h9,12-13H,3-8H2,1-2H3,(H,16,18,20)/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 274.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(5,6-dimethylpyridazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 128918379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).