[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone

C21H29N5O2 — CID 155507859

IUPAC[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1CCO[C@@H](CN2CCCCC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5O2/c1-16-7-6-8-22-19(16)21(27)26-11-12-28-18(15-25-9-4-3-5-10-25)20(26)17-13-23-24(2)14-17/h6-8,13-14,18,20H,3-5,9-12,15H2,1-2H3/t18-,20-/m0/s1
InChIKeyZEZTXIWATFSXJQ-ICSRJNTNSA-N
MW383.50 g/mol
LogP2.19
Rot. Bonds4

About [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone

[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 155507859) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID155507859
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1cccnc1C(=O)N1CCO[C@@H](CN2CCCCC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5O2/c1-16-7-6-8-22-19(16)21(27)26-11-12-28-18(15-25-9-4-3-5-10-25)20(26)17-13-23-24(2)14-17/h6-8,13-14,18,20H,3-5,9-12,15H2,1-2H3/t18-,20-/m0/s1
InChIKeyZEZTXIWATFSXJQ-ICSRJNTNSA-N
XLogP2.19
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone (CID 155507859) is [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone is Cc1cccnc1C(=O)N1CCO[C@@H](CN2CCCCC2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is ZEZTXIWATFSXJQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16-7-6-8-22-19(16)21(27)26-11-12-28-18(15-25-9-4-3-5-10-25)20(26)17-13-23-24(2)14-17/h6-8,13-14,18,20H,3-5,9-12,15H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone?
[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 155507859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).