3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile

C44H50N6O2 — CID 157456551

IUPAC3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
SMILESCOC1(c2ccnc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2.[C-]#[N+]c1cc(C2(OC)C3CCCC2CN(Cc2ccccc2)C3)ccn1
InChIInChI=1S/2C22H25N3O/c1-23-21-13-18(11-12-24-21)22(26-2)19-9-6-10-20(22)16-25(15-19)14-17-7-4-3-5-8-17;1-26-22(18-10-11-24-21(12-18)13-23)19-8-5-9-20(22)16-25(15-19)14-17-6-3-2-4-7-17/h3-5,7-8,11-13,19-20H,6,9-10,14-16H2,2H3;2-4,6-7,10-12,19-20H,5,8-9,14-16H2,1H3
InChIKeyBTKPMALECGSZOS-UHFFFAOYSA-N
MW694.92 g/mol
LogP8.13
Rot. Bonds8

About 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile

3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile (PubChem CID 157456551) has the molecular formula C44H50N6O2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
PubChem CID157456551
Molecular FormulaC44H50N6O2
Molecular Weight694.92 g/mol
Exact Mass694.40
IUPAC Name3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
SMILESCOC1(c2ccnc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2.[C-]#[N+]c1cc(C2(OC)C3CCCC2CN(Cc2ccccc2)C3)ccn1
InChIInChI=1S/2C22H25N3O/c1-23-21-13-18(11-12-24-21)22(26-2)19-9-6-10-20(22)16-25(15-19)14-17-7-4-3-5-8-17;1-26-22(18-10-11-24-21(12-18)13-23)19-8-5-9-20(22)16-25(15-19)14-17-6-3-2-4-7-17/h3-5,7-8,11-13,19-20H,6,9-10,14-16H2,2H3;2-4,6-7,10-12,19-20H,5,8-9,14-16H2,1H3
InChIKeyBTKPMALECGSZOS-UHFFFAOYSA-N
XLogP8.13
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile (CID 157456551) is 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile is COC1(c2ccnc(C#N)c2)C2CCCC1CN(Cc1ccccc1)C2.[C-]#[N+]c1cc(C2(OC)C3CCCC2CN(Cc2ccccc2)C3)ccn1.
What is the InChIKey of 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile?
The InChIKey is BTKPMALECGSZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N3O/c1-23-21-13-18(11-12-24-21)22(26-2)19-9-6-10-20(22)16-25(15-19)14-17-7-4-3-5-8-17;1-26-22(18-10-11-24-21(12-18)13-23)19-8-5-9-20(22)16-25(15-19)14-17-6-3-2-4-7-17/h3-5,7-8,11-13,19-20H,6,9-10,14-16H2,2H3;2-4,6-7,10-12,19-20H,5,8-9,14-16H2,1H3.
What are the key properties of 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile?
3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile has a molecular weight of 694.92 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 157456551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).