(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate

C17H18Cl2N4O2 — CID 86329725

IUPAC(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)[C@H]1CN(Cc2ccc(Cl)nc2)CCN1
InChIInChI=1S/C17H18Cl2N4O2/c18-15-3-1-12(7-21-15)9-23-6-5-20-14(10-23)17(24)25-11-13-2-4-16(19)22-8-13/h1-4,7-8,14,20H,5-6,9-11H2/t14-/m1/s1
InChIKeyZCMGHCYJAJJEBC-CQSZACIVSA-N
MW381.26 g/mol
LogP2.30
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate

(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate (PubChem CID 86329725) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate
PubChem CID86329725
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)[C@H]1CN(Cc2ccc(Cl)nc2)CCN1
InChIInChI=1S/C17H18Cl2N4O2/c18-15-3-1-12(7-21-15)9-23-6-5-20-14(10-23)17(24)25-11-13-2-4-16(19)22-8-13/h1-4,7-8,14,20H,5-6,9-11H2/t14-/m1/s1
InChIKeyZCMGHCYJAJJEBC-CQSZACIVSA-N
XLogP2.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate (CID 86329725) is (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate is O=C(OCc1ccc(Cl)nc1)[C@H]1CN(Cc2ccc(Cl)nc2)CCN1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The InChIKey is ZCMGHCYJAJJEBC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c18-15-3-1-12(7-21-15)9-23-6-5-20-14(10-23)17(24)25-11-13-2-4-16(19)22-8-13/h1-4,7-8,14,20H,5-6,9-11H2/t14-/m1/s1.
What are the key properties of (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 86329725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).