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

C31H47N5O2Si — CID 123897167

IUPAC(4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](OC[C@@]1(c2nnc3ccc(O[C@@H]4CCC(N)c5ccccc54)cn23)CCCN1C)(C(C)C)C(C)C
InChIInChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)37-20-31(17-10-18-35(31)7)30-34-33-29-16-13-24(19-36(29)30)38-28-15-14-27(32)25-11-8-9-12-26(25)28/h8-9,11-13,16,19,21-23,27-28H,10,14-15,17-18,20,32H2,1-7H3/t27?,28-,31-/m1/s1
InChIKeyVJAOCKLITRMIFX-CKAGIUACSA-N
MW549.84 g/mol
LogP6.76
Rot. Bonds9

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

(4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123897167) has the molecular formula C31H47N5O2Si and a molecular weight of 549.84 g/mol. Its IUPAC name is (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123897167
Molecular FormulaC31H47N5O2Si
Molecular Weight549.84 g/mol
Exact Mass549.35
IUPAC Name(4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](OC[C@@]1(c2nnc3ccc(O[C@@H]4CCC(N)c5ccccc54)cn23)CCCN1C)(C(C)C)C(C)C
InChIInChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)37-20-31(17-10-18-35(31)7)30-34-33-29-16-13-24(19-36(29)30)38-28-15-14-27(32)25-11-8-9-12-26(25)28/h8-9,11-13,16,19,21-23,27-28H,10,14-15,17-18,20,32H2,1-7H3/t27?,28-,31-/m1/s1
InChIKeyVJAOCKLITRMIFX-CKAGIUACSA-N
XLogP6.76
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 56.76
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 (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123897167) is (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-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 (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)[Si](OC[C@@]1(c2nnc3ccc(O[C@@H]4CCC(N)c5ccccc54)cn23)CCCN1C)(C(C)C)C(C)C.
What is the InChIKey of (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is VJAOCKLITRMIFX-CKAGIUACSA-N. The full InChI is InChI=1S/C31H47N5O2Si/c1-21(2)39(22(3)4,23(5)6)37-20-31(17-10-18-35(31)7)30-34-33-29-16-13-24(19-36(29)30)38-28-15-14-27(32)25-11-8-9-12-26(25)28/h8-9,11-13,16,19,21-23,27-28H,10,14-15,17-18,20,32H2,1-7H3/t27?,28-,31-/m1/s1.
What are the key properties of (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-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 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[3-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123897167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).