N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide

C20H26N4O — CID 134696118

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cnc4ccccc4n3)C[C@@H]2C1
InChIInChI=1S/C20H26N4O/c1-23(2)15-8-13-10-16(11-14(13)9-15)24(3)20(25)19-12-21-17-6-4-5-7-18(17)22-19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyULKCQLHFVCCSTI-PJPHBNEVSA-N
MW338.46 g/mol
LogP2.82
Rot. Bonds3

About N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide (PubChem CID 134696118) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
PubChem CID134696118
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cnc4ccccc4n3)C[C@@H]2C1
InChIInChI=1S/C20H26N4O/c1-23(2)15-8-13-10-16(11-14(13)9-15)24(3)20(25)19-12-21-17-6-4-5-7-18(17)22-19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyULKCQLHFVCCSTI-PJPHBNEVSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide (CID 134696118) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3cnc4ccccc4n3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide?
The InChIKey is ULKCQLHFVCCSTI-PJPHBNEVSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23(2)15-8-13-10-16(11-14(13)9-15)24(3)20(25)19-12-21-17-6-4-5-7-18(17)22-19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide is sourced from PubChem (CID 134696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).