2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate

C33H36Cl3N5O6 — CID 57397926

IUPAC2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C33H36Cl3N5O6/c1-20-13-26(35)31(27(36)14-20)46-12-11-45-29-8-6-24(16-39-29)41-28(17-38-18-30(41)42)32(43)40(23-4-5-23)19-22-15-21(3-7-25(22)34)9-10-47-33(44)37-2/h3,6-8,13-16,23,28,38H,4-5,9-12,17-19H2,1-2H3,(H,37,44)/t28-/m1/s1
InChIKeyZMONTDJJZBNESO-MUUNZHRXSA-N
MW705.04 g/mol
LogP5.20
Rot. Bonds13

About 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate

2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate (PubChem CID 57397926) has the molecular formula C33H36Cl3N5O6 and a molecular weight of 705.04 g/mol. Its IUPAC name is 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate
PubChem CID57397926
Molecular FormulaC33H36Cl3N5O6
Molecular Weight705.04 g/mol
Exact Mass703.17
IUPAC Name2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C33H36Cl3N5O6/c1-20-13-26(35)31(27(36)14-20)46-12-11-45-29-8-6-24(16-39-29)41-28(17-38-18-30(41)42)32(43)40(23-4-5-23)19-22-15-21(3-7-25(22)34)9-10-47-33(44)37-2/h3,6-8,13-16,23,28,38H,4-5,9-12,17-19H2,1-2H3,(H,37,44)/t28-/m1/s1
InChIKeyZMONTDJJZBNESO-MUUNZHRXSA-N
XLogP5.20
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate?
The IUPAC name of 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate (CID 57397926) is 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate is CNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.
What is the InChIKey of 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate?
The InChIKey is ZMONTDJJZBNESO-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H36Cl3N5O6/c1-20-13-26(35)31(27(36)14-20)46-12-11-45-29-8-6-24(16-39-29)41-28(17-38-18-30(41)42)32(43)40(23-4-5-23)19-22-15-21(3-7-25(22)34)9-10-47-33(44)37-2/h3,6-8,13-16,23,28,38H,4-5,9-12,17-19H2,1-2H3,(H,37,44)/t28-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate?
2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate has a molecular weight of 705.04 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[cyclopropyl-[(2R)-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carbonyl]amino]methyl]phenyl]ethyl N-methylcarbamate is sourced from PubChem (CID 57397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).