[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone

C24H29N5O2 — CID 121314104

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3-c3ccccc3)C2)nc1C(C)(C)O
InChIInChI=1S/C24H29N5O2/c1-16-12-13-19(29-26-17(2)22(27-29)24(3,4)31)15-28(16)23(30)20-11-8-14-25-21(20)18-9-6-5-7-10-18/h5-11,14,16,19,31H,12-13,15H2,1-4H3/t16-,19-/m1/s1
InChIKeyBBGPHTNQCOBMGV-VQIMIIECSA-N
MW419.53 g/mol
LogP3.74
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone (PubChem CID 121314104) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone
PubChem CID121314104
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3-c3ccccc3)C2)nc1C(C)(C)O
InChIInChI=1S/C24H29N5O2/c1-16-12-13-19(29-26-17(2)22(27-29)24(3,4)31)15-28(16)23(30)20-11-8-14-25-21(20)18-9-6-5-7-10-18/h5-11,14,16,19,31H,12-13,15H2,1-4H3/t16-,19-/m1/s1
InChIKeyBBGPHTNQCOBMGV-VQIMIIECSA-N
XLogP3.74
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone (CID 121314104) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3-c3ccccc3)C2)nc1C(C)(C)O.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The InChIKey is BBGPHTNQCOBMGV-VQIMIIECSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-12-13-19(29-26-17(2)22(27-29)24(3,4)31)15-28(16)23(30)20-11-8-14-25-21(20)18-9-6-5-7-10-18/h5-11,14,16,19,31H,12-13,15H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone has a molecular weight of 419.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone is sourced from PubChem (CID 121314104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).