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

C24H29N3O — CID 58393944

IUPAC4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C24H29N3O/c1-16-12-18(14-25)13-17(2)23(16)28-24-21-8-4-3-6-19(21)9-10-22(24)27-11-5-7-20(26)15-27/h3-4,6,8,12-13,20,22,24H,5,7,9-11,15,26H2,1-2H3/t20-,22+,24+/m1/s1
InChIKeyGDXHJYVBHIVGBF-SFLYRZDNSA-N
MW375.52 g/mol
LogP4.03
Rot. Bonds3

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

4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 58393944) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID58393944
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C24H29N3O/c1-16-12-18(14-25)13-17(2)23(16)28-24-21-8-4-3-6-19(21)9-10-22(24)27-11-5-7-20(26)15-27/h3-4,6,8,12-13,20,22,24H,5,7,9-11,15,26H2,1-2H3/t20-,22+,24+/m1/s1
InChIKeyGDXHJYVBHIVGBF-SFLYRZDNSA-N
XLogP4.03
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile (CID 58393944) is 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@@H](N)C1.
What is the InChIKey of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is GDXHJYVBHIVGBF-SFLYRZDNSA-N. The full InChI is InChI=1S/C24H29N3O/c1-16-12-18(14-25)13-17(2)23(16)28-24-21-8-4-3-6-19(21)9-10-22(24)27-11-5-7-20(26)15-27/h3-4,6,8,12-13,20,22,24H,5,7,9-11,15,26H2,1-2H3/t20-,22+,24+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 375.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 58393944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).