[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H27N5O2 — CID 25125857

IUPAC[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(OC[C@@H]2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)C2)nc1
InChIInChI=1S/C23H27N5O2/c1-16-4-8-21(28-25-10-11-26-28)20(12-16)23(29)27-14-19(7-6-18(27)3)15-30-22-9-5-17(2)13-24-22/h4-5,8-13,18-19H,6-7,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyULHPPVRNPDKLHF-RTBURBONSA-N
MW405.50 g/mol
LogP3.60
Rot. Bonds5

About [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 25125857) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID25125857
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(OC[C@@H]2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)C2)nc1
InChIInChI=1S/C23H27N5O2/c1-16-4-8-21(28-25-10-11-26-28)20(12-16)23(29)27-14-19(7-6-18(27)3)15-30-22-9-5-17(2)13-24-22/h4-5,8-13,18-19H,6-7,14-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyULHPPVRNPDKLHF-RTBURBONSA-N
XLogP3.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 25125857) is [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(OC[C@@H]2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)C2)nc1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ULHPPVRNPDKLHF-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-4-8-21(28-25-10-11-26-28)20(12-16)23(29)27-14-19(7-6-18(27)3)15-30-22-9-5-17(2)13-24-22/h4-5,8-13,18-19H,6-7,14-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 405.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 25125857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).