(1S,4R)-4-[[3-[4-methyl-4-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

C31H47N5O2Si — CID 86687099

IUPAC(1S,4R)-4-[[3-[4-methyl-4-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](OC1(C)CCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1)(C(C)C)C(C)C
InChIInChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)38-31(7)16-18-35(19-17-31)30-34-33-29-15-12-24(20-36(29)30)37-28-14-13-27(32)25-10-8-9-11-26(25)28/h8-12,15,20-23,27-28H,13-14,16-19,32H2,1-7H3/t27-,28+/m0/s1
InChIKeyMZQPTGPTGPLQAV-WUFINQPMSA-N
MW549.84 g/mol
LogP7.19
Rot. Bonds8

About (1S,4R)-4-[[3-[4-methyl-4-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-[4-methyl-4-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 86687099) has the molecular formula C31H47N5O2Si and a molecular weight of 549.84 g/mol. Its IUPAC name is (1S,4R)-4-[[3-[4-methyl-4-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-[4-methyl-4-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 CID86687099
Molecular FormulaC31H47N5O2Si
Molecular Weight549.84 g/mol
Exact Mass549.35
IUPAC Name(1S,4R)-4-[[3-[4-methyl-4-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](OC1(C)CCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1)(C(C)C)C(C)C
InChIInChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)38-31(7)16-18-35(19-17-31)30-34-33-29-15-12-24(20-36(29)30)37-28-14-13-27(32)25-10-8-9-11-26(25)28/h8-12,15,20-23,27-28H,13-14,16-19,32H2,1-7H3/t27-,28+/m0/s1
InChIKeyMZQPTGPTGPLQAV-WUFINQPMSA-N
XLogP7.19
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 57.19
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-[4-methyl-4-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-[4-methyl-4-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 86687099) is (1S,4R)-4-[[3-[4-methyl-4-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-[4-methyl-4-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-[4-methyl-4-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](OC1(C)CCN(c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1)(C(C)C)C(C)C.
What is the InChIKey of (1S,4R)-4-[[3-[4-methyl-4-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 MZQPTGPTGPLQAV-WUFINQPMSA-N. The full InChI is InChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)38-31(7)16-18-35(19-17-31)30-34-33-29-15-12-24(20-36(29)30)37-28-14-13-27(32)25-10-8-9-11-26(25)28/h8-12,15,20-23,27-28H,13-14,16-19,32H2,1-7H3/t27-,28+/m0/s1.
What are the key properties of (1S,4R)-4-[[3-[4-methyl-4-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-[4-methyl-4-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 549.84 g/mol, XLogP of 7.19, 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-[4-methyl-4-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 86687099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).