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

C27H37Cl2N5O — CID 168678998

IUPAC4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3cc(Cl)ccn3)CC2)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C27H37Cl2N5O/c1-31-18-25(16-21-2-4-22(28)5-3-21)34(20-26(31)19-32-12-14-35-15-13-32)24-7-10-33(11-8-24)27-17-23(29)6-9-30-27/h2-6,9,17,24-26H,7-8,10-16,18-20H2,1H3/t25-,26-/m0/s1
InChIKeyMPASSZOIXNXGHG-UIOOFZCWSA-N
MW518.53 g/mol
LogP3.92
Rot. Bonds6

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

4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine (PubChem CID 168678998) has the molecular formula C27H37Cl2N5O and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
PubChem CID168678998
Molecular FormulaC27H37Cl2N5O
Molecular Weight518.53 g/mol
Exact Mass517.24
IUPAC Name4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3cc(Cl)ccn3)CC2)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C27H37Cl2N5O/c1-31-18-25(16-21-2-4-22(28)5-3-21)34(20-26(31)19-32-12-14-35-15-13-32)24-7-10-33(11-8-24)27-17-23(29)6-9-30-27/h2-6,9,17,24-26H,7-8,10-16,18-20H2,1H3/t25-,26-/m0/s1
InChIKeyMPASSZOIXNXGHG-UIOOFZCWSA-N
XLogP3.92
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 170197918
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 168679011
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765819
3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155576976
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
CID 169042677
(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
CID 168679103
N-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)pyridine-4-carboxamide
CID 117089399
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 175938419
[2-(3-morpholin-4-ylpyrrolidin-1-yl)-4-pyridinyl]methanol
CID 63171090

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine (CID 168678998) is 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3cc(Cl)ccn3)CC2)C[C@@H]1CN1CCOCC1.
What is the InChIKey of 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine?
The InChIKey is MPASSZOIXNXGHG-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H37Cl2N5O/c1-31-18-25(16-21-2-4-22(28)5-3-21)34(20-26(31)19-32-12-14-35-15-13-32)24-7-10-33(11-8-24)27-17-23(29)6-9-30-27/h2-6,9,17,24-26H,7-8,10-16,18-20H2,1H3/t25-,26-/m0/s1.
What are the key properties of 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine?
4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine has a molecular weight of 518.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine is sourced from PubChem (CID 168678998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).