2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde

C21H30ClN3O3 — CID 138642133

IUPAC2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde
SMILESCCC(CN1CCOCC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)cn1
InChIInChI=1S/C21H30ClN3O3/c1-3-17(15-24-9-12-28-13-10-24)25-19(18-5-4-16(22)14-23-18)6-7-21(2,8-11-26)20(25)27/h4-5,11,14,17,19H,3,6-10,12-13,15H2,1-2H3/t17?,19?,21-/m1/s1
InChIKeyLCLLHHFLSGUYCP-CNBHCMJISA-N
MW407.94 g/mol
LogP3.10
Rot. Bonds7

About 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde

2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde (PubChem CID 138642133) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde
PubChem CID138642133
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde
SMILESCCC(CN1CCOCC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)cn1
InChIInChI=1S/C21H30ClN3O3/c1-3-17(15-24-9-12-28-13-10-24)25-19(18-5-4-16(22)14-23-18)6-7-21(2,8-11-26)20(25)27/h4-5,11,14,17,19H,3,6-10,12-13,15H2,1-2H3/t17?,19?,21-/m1/s1
InChIKeyLCLLHHFLSGUYCP-CNBHCMJISA-N
XLogP3.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde (CID 138642133) is 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde is CCC(CN1CCOCC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)cn1.
What is the InChIKey of 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde?
The InChIKey is LCLLHHFLSGUYCP-CNBHCMJISA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-3-17(15-24-9-12-28-13-10-24)25-19(18-5-4-16(22)14-23-18)6-7-21(2,8-11-26)20(25)27/h4-5,11,14,17,19H,3,6-10,12-13,15H2,1-2H3/t17?,19?,21-/m1/s1.
What are the key properties of 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde?
2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde has a molecular weight of 407.94 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-2-oxopiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 138642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).