(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

C22H30N4O3 — CID 121344811

IUPAC(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H](n3cc(C(C)(C)O)cn3)CC[C@H]2C)c(C2CC2)n1
InChIInChI=1S/C22H30N4O3/c1-14-5-8-17(26-12-16(11-23-26)22(2,3)28)13-25(14)21(27)18-9-10-19(29-4)24-20(18)15-6-7-15/h9-12,14-15,17,28H,5-8,13H2,1-4H3/t14-,17-/m1/s1
InChIKeyFIAXYYWAVURXTQ-RHSMWYFYSA-N
MW398.51 g/mol
LogP3.26
Rot. Bonds5

About (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121344811) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121344811
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H](n3cc(C(C)(C)O)cn3)CC[C@H]2C)c(C2CC2)n1
InChIInChI=1S/C22H30N4O3/c1-14-5-8-17(26-12-16(11-23-26)22(2,3)28)13-25(14)21(27)18-9-10-19(29-4)24-20(18)15-6-7-15/h9-12,14-15,17,28H,5-8,13H2,1-4H3/t14-,17-/m1/s1
InChIKeyFIAXYYWAVURXTQ-RHSMWYFYSA-N
XLogP3.26
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121344811) is (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is COc1ccc(C(=O)N2C[C@H](n3cc(C(C)(C)O)cn3)CC[C@H]2C)c(C2CC2)n1.
What is the InChIKey of (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is FIAXYYWAVURXTQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-5-8-17(26-12-16(11-23-26)22(2,3)28)13-25(14)21(27)18-9-10-19(29-4)24-20(18)15-6-7-15/h9-12,14-15,17,28H,5-8,13H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
(2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-6-methoxy-3-pyridinyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).