[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C25H27ClN4O4 — CID 134156515

IUPAC[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3cccnc3Cl)nn1)CC2
InChIInChI=1S/C25H27ClN4O4/c1-14-10-23(34-17(4)31)16(3)21-11-18(7-8-20(14)21)15(2)25(32)33-13-19-12-30(29-28-19)22-6-5-9-27-24(22)26/h5-6,9-10,12,15,18H,7-8,11,13H2,1-4H3/t15-,18-/m1/s1
InChIKeyONQASBMYPIHBKJ-CRAIPNDOSA-N
MW482.97 g/mol
LogP4.34
Rot. Bonds6

About [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134156515) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134156515
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3cccnc3Cl)nn1)CC2
InChIInChI=1S/C25H27ClN4O4/c1-14-10-23(34-17(4)31)16(3)21-11-18(7-8-20(14)21)15(2)25(32)33-13-19-12-30(29-28-19)22-6-5-9-27-24(22)26/h5-6,9-10,12,15,18H,7-8,11,13H2,1-4H3/t15-,18-/m1/s1
InChIKeyONQASBMYPIHBKJ-CRAIPNDOSA-N
XLogP4.34
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134156515) is [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3cccnc3Cl)nn1)CC2.
What is the InChIKey of [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is ONQASBMYPIHBKJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-14-10-23(34-17(4)31)16(3)21-11-18(7-8-20(14)21)15(2)25(32)33-13-19-12-30(29-28-19)22-6-5-9-27-24(22)26/h5-6,9-10,12,15,18H,7-8,11,13H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 482.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134156515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).