(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium

C14H18BhN3O- — CID 146901157

IUPAC(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium
SMILESCN1CC2(CC2)C[C@H]1C(=O)Nc1cc[c-]cc1N.[Bh]
InChIInChI=1S/C14H18N3O.Bh/c1-17-9-14(6-7-14)8-12(17)13(18)16-11-5-3-2-4-10(11)15;/h3-5,12H,6-9,15H2,1H3,(H,16,18);/q-1;/t12-;/m0./s1
InChIKeySJYVTOCUDQFZQJ-YDALLXLXSA-N
MW514.32 g/mol
LogP1.49
Rot. Bonds2

About (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium

(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium (PubChem CID 146901157) has the molecular formula C14H18BhN3O- and a molecular weight of 514.32 g/mol. Its IUPAC name is (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium.

Molecular Properties

Compound Name(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium
PubChem CID146901157
Molecular FormulaC14H18BhN3O-
Molecular Weight514.32 g/mol
Exact Mass514.28
IUPAC Name(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium
SMILESCN1CC2(CC2)C[C@H]1C(=O)Nc1cc[c-]cc1N.[Bh]
InChIInChI=1S/C14H18N3O.Bh/c1-17-9-14(6-7-14)8-12(17)13(18)16-11-5-3-2-4-10(11)15;/h3-5,12H,6-9,15H2,1H3,(H,16,18);/q-1;/t12-;/m0./s1
InChIKeySJYVTOCUDQFZQJ-YDALLXLXSA-N
XLogP1.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium 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 (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium?
The IUPAC name of (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium (CID 146901157) is (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium.
What is the SMILES notation for (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium?
The canonical SMILES for (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium is CN1CC2(CC2)C[C@H]1C(=O)Nc1cc[c-]cc1N.[Bh].
What is the InChIKey of (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium?
The InChIKey is SJYVTOCUDQFZQJ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N3O.Bh/c1-17-9-14(6-7-14)8-12(17)13(18)16-11-5-3-2-4-10(11)15;/h3-5,12H,6-9,15H2,1H3,(H,16,18);/q-1;/t12-;/m0./s1.
What are the key properties of (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium?
(6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium has a molecular weight of 514.32 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2-aminobenzene-4-id-1-yl)-5-methyl-5-azaspiro[2.4]heptane-6-carboxamide;bohrium is sourced from PubChem (CID 146901157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).