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

C22H30N4O2 — CID 121314100

IUPAC(2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3C3CC3)C2)nc1C(C)(C)O
InChIInChI=1S/C22H30N4O2/c1-14-9-12-17(26-23-15(2)20(24-26)22(3,4)28)13-25(14)21(27)19-8-6-5-7-18(19)16-10-11-16/h5-8,14,16-17,28H,9-13H2,1-4H3/t14-,17-/m1/s1
InChIKeyZCGYYWXJVAESSD-RHSMWYFYSA-N
MW382.51 g/mol
LogP3.56
Rot. Bonds4

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

(2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314100) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314100
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3C3CC3)C2)nc1C(C)(C)O
InChIInChI=1S/C22H30N4O2/c1-14-9-12-17(26-23-15(2)20(24-26)22(3,4)28)13-25(14)21(27)19-8-6-5-7-18(19)16-10-11-16/h5-8,14,16-17,28H,9-13H2,1-4H3/t14-,17-/m1/s1
InChIKeyZCGYYWXJVAESSD-RHSMWYFYSA-N
XLogP3.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314100) is (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3C3CC3)C2)nc1C(C)(C)O.
What is the InChIKey of (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is ZCGYYWXJVAESSD-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14-9-12-17(26-23-15(2)20(24-26)22(3,4)28)13-25(14)21(27)19-8-6-5-7-18(19)16-10-11-16/h5-8,14,16-17,28H,9-13H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
(2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).