(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide

C31H34Cl2N4O5 — CID 57391530

IUPAC(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCOc1c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)ccnc1C
InChIInChI=1S/C31H34Cl2N4O5/c1-19-14-25(32)30(26(33)15-19)42-13-12-41-24-8-6-23(7-9-24)37-27(16-34-17-28(37)38)31(39)36(22-4-5-22)18-21-10-11-35-20(2)29(21)40-3/h6-11,14-15,22,27,34H,4-5,12-13,16-18H2,1-3H3/t27-/m1/s1
InChIKeyMSUYCICPTOFOHX-HHHXNRCGSA-N
MW613.54 g/mol
LogP4.97
Rot. Bonds11

About (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide

(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57391530) has the molecular formula C31H34Cl2N4O5 and a molecular weight of 613.54 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide
PubChem CID57391530
Molecular FormulaC31H34Cl2N4O5
Molecular Weight613.54 g/mol
Exact Mass612.19
IUPAC Name(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCOc1c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)ccnc1C
InChIInChI=1S/C31H34Cl2N4O5/c1-19-14-25(32)30(26(33)15-19)42-13-12-41-24-8-6-23(7-9-24)37-27(16-34-17-28(37)38)31(39)36(22-4-5-22)18-21-10-11-35-20(2)29(21)40-3/h6-11,14-15,22,27,34H,4-5,12-13,16-18H2,1-3H3/t27-/m1/s1
InChIKeyMSUYCICPTOFOHX-HHHXNRCGSA-N
XLogP4.97
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide (CID 57391530) is (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide is COc1c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)ccnc1C.
What is the InChIKey of (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is MSUYCICPTOFOHX-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5/c1-19-14-25(32)30(26(33)15-19)42-13-12-41-24-8-6-23(7-9-24)37-27(16-34-17-28(37)38)31(39)36(22-4-5-22)18-21-10-11-35-20(2)29(21)40-3/h6-11,14-15,22,27,34H,4-5,12-13,16-18H2,1-3H3/t27-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 613.54 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57391530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).