8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C28H28N6O2 — CID 164587163

IUPAC8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C\c1ccc(OC2CCCc3cc(C#N)cnc32)cc1Nc1ccnc(N2CC3CC3(CO)C2)c1
InChIInChI=1S/C28H28N6O2/c29-12-18-8-19-2-1-3-25(27(19)32-14-18)36-23-5-4-20(13-30)24(10-23)33-22-6-7-31-26(9-22)34-15-21-11-28(21,16-34)17-35/h4-10,13-14,21,25,30,35H,1-3,11,15-17H2,(H,31,33)/b30-13-
InChIKeyCBUYGYSSOYCNLG-YNFMAFFXSA-N
MW480.57 g/mol
LogP4.36
Rot. Bonds7

About 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 164587163) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID164587163
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C\c1ccc(OC2CCCc3cc(C#N)cnc32)cc1Nc1ccnc(N2CC3CC3(CO)C2)c1
InChIInChI=1S/C28H28N6O2/c29-12-18-8-19-2-1-3-25(27(19)32-14-18)36-23-5-4-20(13-30)24(10-23)33-22-6-7-31-26(9-22)34-15-21-11-28(21,16-34)17-35/h4-10,13-14,21,25,30,35H,1-3,11,15-17H2,(H,31,33)/b30-13-
InChIKeyCBUYGYSSOYCNLG-YNFMAFFXSA-N
XLogP4.36
TPSA118.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 164587163) is 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is [H]/N=C\c1ccc(OC2CCCc3cc(C#N)cnc32)cc1Nc1ccnc(N2CC3CC3(CO)C2)c1.
What is the InChIKey of 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CBUYGYSSOYCNLG-YNFMAFFXSA-N. The full InChI is InChI=1S/C28H28N6O2/c29-12-18-8-19-2-1-3-25(27(19)32-14-18)36-23-5-4-20(13-30)24(10-23)33-22-6-7-31-26(9-22)34-15-21-11-28(21,16-34)17-35/h4-10,13-14,21,25,30,35H,1-3,11,15-17H2,(H,31,33)/b30-13-.
What are the key properties of 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[2-[1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-pyridinyl]amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 164587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).