3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile

C27H29ClN4O3 — CID 123433878

IUPAC3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(OC)nc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O3/c1-27(33,21-8-10-26(35-3)30-16-21)18-31-11-12-32(24-9-7-19(15-29)13-23(24)28)25(17-31)20-5-4-6-22(14-20)34-2/h4-10,13-14,16,25,33H,11-12,17-18H2,1-3H3/t25-,27+/m0/s1
InChIKeyLRHLIJKSOVQTES-AHKZPQOWSA-N
MW493.01 g/mol
LogP4.39
Rot. Bonds7

About 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 123433878) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID123433878
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(OC)nc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O3/c1-27(33,21-8-10-26(35-3)30-16-21)18-31-11-12-32(24-9-7-19(15-29)13-23(24)28)25(17-31)20-5-4-6-22(14-20)34-2/h4-10,13-14,16,25,33H,11-12,17-18H2,1-3H3/t25-,27+/m0/s1
InChIKeyLRHLIJKSOVQTES-AHKZPQOWSA-N
XLogP4.39
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
CID 147428125
3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123241161
(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
CID 123217103
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 25166527
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
CID 123363283
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
CID 25165342
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 123433878) is 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1cccc([C@@H]2CN(C[C@@](C)(O)c3ccc(OC)nc3)CCN2c2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is LRHLIJKSOVQTES-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-27(33,21-8-10-26(35-3)30-16-21)18-31-11-12-32(24-9-7-19(15-29)13-23(24)28)25(17-31)20-5-4-6-22(14-20)34-2/h4-10,13-14,16,25,33H,11-12,17-18H2,1-3H3/t25-,27+/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 493.01 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123433878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).