2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile

C31H34N7O2+ — CID 163622960

IUPAC2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=C1[NH2+]C=C(C2=COCCC2)C=C1c1ccc(N2CCC3CC(C2)N3Cc2ccc(OC)nc2)nc1
InChIInChI=1S/C31H33N7O2/c1-39-30-7-4-21(15-35-30)18-38-26-8-9-37(19-27(38)12-26)29-6-5-22(16-34-29)28-11-24(23-3-2-10-40-20-23)17-36-31(28)25(13-32)14-33/h4-7,11,13,15-17,20,26-27,32,36H,2-3,8-10,12,18-19H2,1H3/p+1/b31-25?,32-13+
InChIKeyHPSNBHJPXINBOB-IPGTVKAVSA-O
MW536.66 g/mol
LogP3.30
Rot. Bonds7

About 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile

2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile (PubChem CID 163622960) has the molecular formula C31H34N7O2+ and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile
PubChem CID163622960
Molecular FormulaC31H34N7O2+
Molecular Weight536.66 g/mol
Exact Mass536.28
IUPAC Name2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile
SMILES[H]/N=C/C(C#N)=C1[NH2+]C=C(C2=COCCC2)C=C1c1ccc(N2CCC3CC(C2)N3Cc2ccc(OC)nc2)nc1
InChIInChI=1S/C31H33N7O2/c1-39-30-7-4-21(15-35-30)18-38-26-8-9-37(19-27(38)12-26)29-6-5-22(16-34-29)28-11-24(23-3-2-10-40-20-23)17-36-31(28)25(13-32)14-33/h4-7,11,13,15-17,20,26-27,32,36H,2-3,8-10,12,18-19H2,1H3/p+1/b31-25?,32-13+
InChIKeyHPSNBHJPXINBOB-IPGTVKAVSA-O
XLogP3.30
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile?
The IUPAC name of 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile (CID 163622960) is 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile.
What is the SMILES notation for 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile?
The canonical SMILES for 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile is [H]/N=C/C(C#N)=C1[NH2+]C=C(C2=COCCC2)C=C1c1ccc(N2CCC3CC(C2)N3Cc2ccc(OC)nc2)nc1.
What is the InChIKey of 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile?
The InChIKey is HPSNBHJPXINBOB-IPGTVKAVSA-O. The full InChI is InChI=1S/C31H33N7O2/c1-39-30-7-4-21(15-35-30)18-38-26-8-9-37(19-27(38)12-26)29-6-5-22(16-34-29)28-11-24(23-3-2-10-40-20-23)17-36-31(28)25(13-32)14-33/h4-7,11,13,15-17,20,26-27,32,36H,2-3,8-10,12,18-19H2,1H3/p+1/b31-25?,32-13+.
What are the key properties of 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile?
2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile has a molecular weight of 536.66 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-2H-pyran-5-yl)-3-[6-[7-[(6-methoxy-3-pyridinyl)methyl]-3,7-diazabicyclo[4.1.1]octan-3-yl]-3-pyridinyl]-1H-pyridin-1-ium-2-ylidene]-3-iminopropanenitrile is sourced from PubChem (CID 163622960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).