(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane

C22H24N6 — CID 155619769

IUPAC(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@@]4(CCCN4)C3)nc3ccccc32)nc1
InChIInChI=1S/C22H24N6/c1-23-17-8-9-18(24-14-17)15-28-20-7-3-2-6-19(20)26-21(28)27-13-5-11-22(16-27)10-4-12-25-22/h2-3,6-9,14,25H,4-5,10-13,15-16H2/t22-/m0/s1
InChIKeySFOXIRHZXJCWHF-QFIPXVFZSA-N
MW372.48 g/mol
LogP3.75
Rot. Bonds3

About (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane

(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane (PubChem CID 155619769) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane
PubChem CID155619769
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC[C@@]4(CCCN4)C3)nc3ccccc32)nc1
InChIInChI=1S/C22H24N6/c1-23-17-8-9-18(24-14-17)15-28-20-7-3-2-6-19(20)26-21(28)27-13-5-11-22(16-27)10-4-12-25-22/h2-3,6-9,14,25H,4-5,10-13,15-16H2/t22-/m0/s1
InChIKeySFOXIRHZXJCWHF-QFIPXVFZSA-N
XLogP3.75
TPSA50.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane 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 (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane (CID 155619769) is (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane is [C-]#[N+]c1ccc(Cn2c(N3CCC[C@@]4(CCCN4)C3)nc3ccccc32)nc1.
What is the InChIKey of (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane?
The InChIKey is SFOXIRHZXJCWHF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N6/c1-23-17-8-9-18(24-14-17)15-28-20-7-3-2-6-19(20)26-21(28)27-13-5-11-22(16-27)10-4-12-25-22/h2-3,6-9,14,25H,4-5,10-13,15-16H2/t22-/m0/s1.
What are the key properties of (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane?
(5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane has a molecular weight of 372.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 155619769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).