(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone

C19H22ClN3O2 — CID 16671311

IUPAC(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(Cl)nc3)[C@@H](C)C2)c1
InChIInChI=1S/C19H22ClN3O2/c1-14-12-22(13-15-4-3-5-17(10-15)25-2)8-9-23(14)19(24)16-6-7-18(20)21-11-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyVYWNXPFJRNHADK-AWEZNQCLSA-N
MW359.86 g/mol
LogP3.09
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone

(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 16671311) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
PubChem CID16671311
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(Cl)nc3)[C@@H](C)C2)c1
InChIInChI=1S/C19H22ClN3O2/c1-14-12-22(13-15-4-3-5-17(10-15)25-2)8-9-23(14)19(24)16-6-7-18(20)21-11-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyVYWNXPFJRNHADK-AWEZNQCLSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone (CID 16671311) is (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)c3ccc(Cl)nc3)[C@@H](C)C2)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is VYWNXPFJRNHADK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-14-12-22(13-15-4-3-5-17(10-15)25-2)8-9-23(14)19(24)16-6-7-18(20)21-11-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 359.86 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 16671311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).