trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C21H29N5O3 — CID 163541845

IUPACtrans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESC=NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)c(C)n2)nnn1C
InChIInChI=1S/C21H29N5O3/c1-13(2)28-21(27)15-7-6-8-16(11-15)29-19-10-9-17(23-14(19)3)20-18(12-22-4)26(5)25-24-20/h9-10,13,15-16H,4,6-8,11-12H2,1-3,5H3/t15-,16-/m0/s1
InChIKeyFBTUODUUJPLFTO-HOTGVXAUSA-N
MW399.50 g/mol
LogP3.28
Rot. Bonds7

About trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163541845) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID163541845
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESC=NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)c(C)n2)nnn1C
InChIInChI=1S/C21H29N5O3/c1-13(2)28-21(27)15-7-6-8-16(11-15)29-19-10-9-17(23-14(19)3)20-18(12-22-4)26(5)25-24-20/h9-10,13,15-16H,4,6-8,11-12H2,1-3,5H3/t15-,16-/m0/s1
InChIKeyFBTUODUUJPLFTO-HOTGVXAUSA-N
XLogP3.28
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163541845) is trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is C=NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)c(C)n2)nnn1C.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is FBTUODUUJPLFTO-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(2)28-21(27)15-7-6-8-16(11-15)29-19-10-9-17(23-14(19)3)20-18(12-22-4)26(5)25-24-20/h9-10,13,15-16H,4,6-8,11-12H2,1-3,5H3/t15-,16-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163541845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).