5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C23H26N4O — CID 134237231

IUPAC5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2[C@H]3CNC[C@@H]23)C1
InChIInChI=1S/C23H26N4O/c1-14-7-16(17-5-4-15(9-24)23-18(17)3-2-6-26-23)13-27(12-14)22(28)8-19-20-10-25-11-21(19)20/h2-6,14,16,19-21,25H,7-8,10-13H2,1H3/t14-,16-,19?,20-,21+/m1/s1
InChIKeyAGOUBOOUAXHNJI-VMRZVTAXSA-N
MW374.49 g/mol
LogP2.91
Rot. Bonds3

About 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134237231) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134237231
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2[C@H]3CNC[C@@H]23)C1
InChIInChI=1S/C23H26N4O/c1-14-7-16(17-5-4-15(9-24)23-18(17)3-2-6-26-23)13-27(12-14)22(28)8-19-20-10-25-11-21(19)20/h2-6,14,16,19-21,25H,7-8,10-13H2,1H3/t14-,16-,19?,20-,21+/m1/s1
InChIKeyAGOUBOOUAXHNJI-VMRZVTAXSA-N
XLogP2.91
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 134237231) is 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2[C@H]3CNC[C@@H]23)C1.
What is the InChIKey of 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is AGOUBOOUAXHNJI-VMRZVTAXSA-N. The full InChI is InChI=1S/C23H26N4O/c1-14-7-16(17-5-4-15(9-24)23-18(17)3-2-6-26-23)13-27(12-14)22(28)8-19-20-10-25-11-21(19)20/h2-6,14,16,19-21,25H,7-8,10-13H2,1H3/t14-,16-,19?,20-,21+/m1/s1.
What are the key properties of 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 374.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).