2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile

C23H27ClN4O — CID 168678970

IUPAC2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C2CCN(c3ncccc3C#N)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H27ClN4O/c1-17-15-28(22(16-29-17)13-18-4-6-20(24)7-5-18)21-8-11-27(12-9-21)23-19(14-25)3-2-10-26-23/h2-7,10,17,21-22H,8-9,11-13,15-16H2,1H3/t17-,22-/m0/s1
InChIKeyQKFOSXQPSSODCF-JTSKRJEESA-N
MW410.95 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile

2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 168678970) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID168678970
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C2CCN(c3ncccc3C#N)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H27ClN4O/c1-17-15-28(22(16-29-17)13-18-4-6-20(24)7-5-18)21-8-11-27(12-9-21)23-19(14-25)3-2-10-26-23/h2-7,10,17,21-22H,8-9,11-13,15-16H2,1H3/t17-,22-/m0/s1
InChIKeyQKFOSXQPSSODCF-JTSKRJEESA-N
XLogP3.91
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine
CID 170199017
(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
CID 168679103
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-(1-imidazo[1,2-a]pyridin-5-ylpiperidin-4-yl)-2-methylmorpholine
CID 168679104
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
CID 168679118
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
5-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 170198288
(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 133332499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 168678970) is 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(C2CCN(c3ncccc3C#N)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QKFOSXQPSSODCF-JTSKRJEESA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-17-15-28(22(16-29-17)13-18-4-6-20(24)7-5-18)21-8-11-27(12-9-21)23-19(14-25)3-2-10-26-23/h2-7,10,17,21-22H,8-9,11-13,15-16H2,1H3/t17-,22-/m0/s1.
What are the key properties of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile?
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 410.95 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 168678970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).