(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine

C24H32ClN3O — CID 170199017

IUPAC(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine
SMILESCc1cccnc1N1CCC(N2C[C@H](C)OC[C@@H]2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O/c1-18-4-3-13-26-24(18)27-14-11-22(12-15-27)28-16-19(2)29-17-23(28)10-7-20-5-8-21(25)9-6-20/h3-6,8-9,13,19,22-23H,7,10-12,14-17H2,1-2H3/t19-,23-/m0/s1
InChIKeyGXIFMMQGXVWWAD-CVDCTZTESA-N
MW413.99 g/mol
LogP4.73
Rot. Bonds5

About (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine

(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine (PubChem CID 170199017) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine
PubChem CID170199017
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine
SMILESCc1cccnc1N1CCC(N2C[C@H](C)OC[C@@H]2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H32ClN3O/c1-18-4-3-13-26-24(18)27-14-11-22(12-15-27)28-16-19(2)29-17-23(28)10-7-20-5-8-21(25)9-6-20/h3-6,8-9,13,19,22-23H,7,10-12,14-17H2,1-2H3/t19-,23-/m0/s1
InChIKeyGXIFMMQGXVWWAD-CVDCTZTESA-N
XLogP4.73
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine (CID 170199017) is (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine is Cc1cccnc1N1CCC(N2C[C@H](C)OC[C@@H]2CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine?
The InChIKey is GXIFMMQGXVWWAD-CVDCTZTESA-N. The full InChI is InChI=1S/C24H32ClN3O/c1-18-4-3-13-26-24(18)27-14-11-22(12-15-27)28-16-19(2)29-17-23(28)10-7-20-5-8-21(25)9-6-20/h3-6,8-9,13,19,22-23H,7,10-12,14-17H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine?
(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine has a molecular weight of 413.99 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine is sourced from PubChem (CID 170199017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).