6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C25H26N6O — CID 167423688

IUPAC6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cccc(C2(NCCC(=O)N3CC4CCC(C3)N4c3ccc(C#N)cn3)CC2)c1
InChIInChI=1S/C25H26N6O/c1-27-20-4-2-3-19(13-20)25(10-11-25)29-12-9-24(32)30-16-21-6-7-22(17-30)31(21)23-8-5-18(14-26)15-28-23/h2-5,8,13,15,21-22,29H,6-7,9-12,16-17H2
InChIKeyMFXICVYNAQMGPW-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.35
Rot. Bonds6

About 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423688) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
PubChem CID167423688
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cccc(C2(NCCC(=O)N3CC4CCC(C3)N4c3ccc(C#N)cn3)CC2)c1
InChIInChI=1S/C25H26N6O/c1-27-20-4-2-3-19(13-20)25(10-11-25)29-12-9-24(32)30-16-21-6-7-22(17-30)31(21)23-8-5-18(14-26)15-28-23/h2-5,8,13,15,21-22,29H,6-7,9-12,16-17H2
InChIKeyMFXICVYNAQMGPW-UHFFFAOYSA-N
XLogP3.35
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423736
6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423685
6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423631
6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423765
6-[(6R)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156724148
6-[(6R)-3-[2-[[1-(2,6-difluorophenyl)cyclopropyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156724187
3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 167556323
6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423630
6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423720
1-[8-(5-cyclopropyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)propan-1-one
CID 166003276
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423688) is 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is [C-]#[N+]c1cccc(C2(NCCC(=O)N3CC4CCC(C3)N4c3ccc(C#N)cn3)CC2)c1.
What is the InChIKey of 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The InChIKey is MFXICVYNAQMGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-27-20-4-2-3-19(13-20)25(10-11-25)29-12-9-24(32)30-16-21-6-7-22(17-30)31(21)23-8-5-18(14-26)15-28-23/h2-5,8,13,15,21-22,29H,6-7,9-12,16-17H2.
What are the key properties of 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).