(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

C32H36Cl3N5O4 — CID 57396840

IUPAC(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C32H36Cl3N5O4/c1-3-36-15-21-4-8-25(33)22(14-21)19-39(23-5-6-23)32(42)28-17-37-18-30(41)40(28)24-7-9-29(38-16-24)43-10-11-44-31-26(34)12-20(2)13-27(31)35/h4,7-9,12-14,16,23,28,36-37H,3,5-6,10-11,15,17-19H2,1-2H3/t28-/m1/s1
InChIKeyUCYGHYPNSKWROU-MUUNZHRXSA-N
MW661.03 g/mol
LogP5.41
Rot. Bonds13

About (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide

(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57396840) has the molecular formula C32H36Cl3N5O4 and a molecular weight of 661.03 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
PubChem CID57396840
Molecular FormulaC32H36Cl3N5O4
Molecular Weight661.03 g/mol
Exact Mass659.18
IUPAC Name(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C32H36Cl3N5O4/c1-3-36-15-21-4-8-25(33)22(14-21)19-39(23-5-6-23)32(42)28-17-37-18-30(41)40(28)24-7-9-29(38-16-24)43-10-11-44-31-26(34)12-20(2)13-27(31)35/h4,7-9,12-14,16,23,28,36-37H,3,5-6,10-11,15,17-19H2,1-2H3/t28-/m1/s1
InChIKeyUCYGHYPNSKWROU-MUUNZHRXSA-N
XLogP5.41
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.03
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (CID 57396840) is (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.
What is the InChIKey of (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is UCYGHYPNSKWROU-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36Cl3N5O4/c1-3-36-15-21-4-8-25(33)22(14-21)19-39(23-5-6-23)32(42)28-17-37-18-30(41)40(28)24-7-9-29(38-16-24)43-10-11-44-31-26(34)12-20(2)13-27(31)35/h4,7-9,12-14,16,23,28,36-37H,3,5-6,10-11,15,17-19H2,1-2H3/t28-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 661.03 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-(ethylaminomethyl)phenyl]methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).