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

C31H34Cl2N4O5 — CID 57390592

IUPAC(2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1C
InChIInChI=1S/C31H34Cl2N4O5/c1-19-13-24(32)30(25(33)14-19)42-12-11-41-28-10-9-23(15-35-28)37-26(16-34-17-29(37)38)31(39)36(22-7-8-22)18-21-5-4-6-27(40-3)20(21)2/h4-6,9-10,13-15,22,26,34H,7-8,11-12,16-18H2,1-3H3/t26-/m1/s1
InChIKeyILNTXFUWGKZQNY-AREMUKBSSA-N
MW613.54 g/mol
LogP4.97
Rot. Bonds11

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

(2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57390592) has the molecular formula C31H34Cl2N4O5 and a molecular weight of 613.54 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
PubChem CID57390592
Molecular FormulaC31H34Cl2N4O5
Molecular Weight613.54 g/mol
Exact Mass612.19
IUPAC Name(2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1C
InChIInChI=1S/C31H34Cl2N4O5/c1-19-13-24(32)30(25(33)14-19)42-12-11-41-28-10-9-23(15-35-28)37-26(16-34-17-29(37)38)31(39)36(22-7-8-22)18-21-5-4-6-27(40-3)20(21)2/h4-6,9-10,13-15,22,26,34H,7-8,11-12,16-18H2,1-3H3/t26-/m1/s1
InChIKeyILNTXFUWGKZQNY-AREMUKBSSA-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-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide (CID 57390592) is (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide is COc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1C.
What is the InChIKey of (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is ILNTXFUWGKZQNY-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5/c1-19-13-24(32)30(25(33)14-19)42-12-11-41-28-10-9-23(15-35-28)37-26(16-34-17-29(37)38)31(39)36(22-7-8-22)18-21-5-4-6-27(40-3)20(21)2/h4-6,9-10,13-15,22,26,34H,7-8,11-12,16-18H2,1-3H3/t26-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)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-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-[(3-methoxy-2-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57390592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).