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

C32H49N5O2Si — CID 86687112

IUPAC(1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](OCCCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12)(C(C)C)C(C)C
InChIInChI=1S/C32H49N5O2Si/c1-22(2)40(23(3)4,24(5)6)38-20-10-19-36-18-9-13-29(36)32-35-34-31-17-14-25(21-37(31)32)39-30-16-15-28(33)26-11-7-8-12-27(26)30/h7-8,11-12,14,17,21-24,28-30H,9-10,13,15-16,18-20,33H2,1-6H3/t28-,29-,30+/m0/s1
InChIKeyUCNYRQNCIXDFHC-OIFRRMEBSA-N
MW563.86 g/mol
LogP7.36
Rot. Bonds11

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

(1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 86687112) has the molecular formula C32H49N5O2Si and a molecular weight of 563.86 g/mol. Its IUPAC name is (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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(1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID86687112
Molecular FormulaC32H49N5O2Si
Molecular Weight563.86 g/mol
Exact Mass563.37
IUPAC Name(1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)[Si](OCCCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12)(C(C)C)C(C)C
InChIInChI=1S/C32H49N5O2Si/c1-22(2)40(23(3)4,24(5)6)38-20-10-19-36-18-9-13-29(36)32-35-34-31-17-14-25(21-37(31)32)39-30-16-15-28(33)26-11-7-8-12-27(26)30/h7-8,11-12,14,17,21-24,28-30H,9-10,13,15-16,18-20,33H2,1-6H3/t28-,29-,30+/m0/s1
InChIKeyUCNYRQNCIXDFHC-OIFRRMEBSA-N
XLogP7.36
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.86
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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 (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 86687112) is (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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 (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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 (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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](OCCCN1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12)(C(C)C)C(C)C.
What is the InChIKey of (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is UCNYRQNCIXDFHC-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H49N5O2Si/c1-22(2)40(23(3)4,24(5)6)38-20-10-19-36-18-9-13-29(36)32-35-34-31-17-14-25(21-37(31)32)39-30-16-15-28(33)26-11-7-8-12-27(26)30/h7-8,11-12,14,17,21-24,28-30H,9-10,13,15-16,18-20,33H2,1-6H3/t28-,29-,30+/m0/s1.
What are the key properties of (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]pyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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 563.86 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[3-[(2S)-1-[3-tri(propan-2-yl)silyloxypropyl]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 86687112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).