2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile

C22H24ClN3O — CID 58394036

IUPAC2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C22H24ClN3O/c23-17-8-10-21(16(12-17)13-24)27-22-19-6-2-1-4-15(19)7-9-20(22)26-11-3-5-18(25)14-26/h1-2,4,6,8,10,12,18,20,22H,3,5,7,9,11,14,25H2/t18-,20+,22+/m1/s1
InChIKeyANZNBPJZLBWTGE-CBQOVEMMSA-N
MW381.91 g/mol
LogP4.07
Rot. Bonds3

About 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile

2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile (PubChem CID 58394036) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
PubChem CID58394036
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C22H24ClN3O/c23-17-8-10-21(16(12-17)13-24)27-22-19-6-2-1-4-15(19)7-9-20(22)26-11-3-5-18(25)14-26/h1-2,4,6,8,10,12,18,20,22H,3,5,7,9,11,14,25H2/t18-,20+,22+/m1/s1
InChIKeyANZNBPJZLBWTGE-CBQOVEMMSA-N
XLogP4.07
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58393518
CID 58393518
CID 58393528
CID 58393528
CID 58393545
CID 58393545
CID 58393565
CID 58393565
CID 58393655
CID 58393655
CID 58393741
CID 58393741
CID 58393762
CID 58393762
CID 58393786
CID 58393786
CID 58393859
CID 58393859
CID 58393902
CID 58393902
CID 58393907
CID 58393907
CID 58393987
CID 58393987

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile (CID 58394036) is 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1.
What is the InChIKey of 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile?
The InChIKey is ANZNBPJZLBWTGE-CBQOVEMMSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-17-8-10-21(16(12-17)13-24)27-22-19-6-2-1-4-15(19)7-9-20(22)26-11-3-5-18(25)14-26/h1-2,4,6,8,10,12,18,20,22H,3,5,7,9,11,14,25H2/t18-,20+,22+/m1/s1.
What are the key properties of 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile?
2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile has a molecular weight of 381.91 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 58394036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).