(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C30H45N5O2Si — CID 86687069

IUPAC(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](O[C@H]1CCCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)C1)(C(C)C)C(C)C
InChIInChI=1S/C30H45N5O2Si/c1-20(2)38(21(3)4,22(5)6)37-24-10-9-17-34(18-24)30-33-32-29-16-13-23(19-35(29)30)36-28-15-14-27(31)25-11-7-8-12-26(25)28/h7-8,11-13,16,19-22,24,27-28H,9-10,14-15,17-18,31H2,1-6H3/t24-,27-,28+/m0/s1
InChIKeyDDALFRZFXGVWQW-SAAIGDAKSA-N
MW535.81 g/mol
LogP6.80
Rot. Bonds8

About (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 86687069) has the molecular formula C30H45N5O2Si and a molecular weight of 535.81 g/mol. Its IUPAC name is (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID86687069
Molecular FormulaC30H45N5O2Si
Molecular Weight535.81 g/mol
Exact Mass535.33
IUPAC Name(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](O[C@H]1CCCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)C1)(C(C)C)C(C)C
InChIInChI=1S/C30H45N5O2Si/c1-20(2)38(21(3)4,22(5)6)37-24-10-9-17-34(18-24)30-33-32-29-16-13-23(19-35(29)30)36-28-15-14-27(31)25-11-7-8-12-26(25)28/h7-8,11-13,16,19-22,24,27-28H,9-10,14-15,17-18,31H2,1-6H3/t24-,27-,28+/m0/s1
InChIKeyDDALFRZFXGVWQW-SAAIGDAKSA-N
XLogP6.80
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 86687069) is (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)[Si](O[C@H]1CCCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)C1)(C(C)C)C(C)C.
What is the InChIKey of (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is DDALFRZFXGVWQW-SAAIGDAKSA-N. The full InChI is InChI=1S/C30H45N5O2Si/c1-20(2)38(21(3)4,22(5)6)37-24-10-9-17-34(18-24)30-33-32-29-16-13-23(19-35(29)30)36-28-15-14-27(31)25-11-7-8-12-26(25)28/h7-8,11-13,16,19-22,24,27-28H,9-10,14-15,17-18,31H2,1-6H3/t24-,27-,28+/m0/s1.
What are the key properties of (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 535.81 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[3-[(3S)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 86687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).