methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate

C33H37Cl3N4O5 — CID 52943065

IUPACmethyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1
InChIKeyXYLTVVBRHCPAHD-FTJBHMTQSA-N
MW676.04 g/mol
LogP6.55
Rot. Bonds12

About methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate

methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 52943065) has the molecular formula C33H37Cl3N4O5 and a molecular weight of 676.04 g/mol. Its IUPAC name is methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID52943065
Molecular FormulaC33H37Cl3N4O5
Molecular Weight676.04 g/mol
Exact Mass674.18
IUPAC Namemethyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1
InChIKeyXYLTVVBRHCPAHD-FTJBHMTQSA-N
XLogP6.55
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 52943065) is methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.
What is the InChIKey of methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is XYLTVVBRHCPAHD-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1.
What are the key properties of methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate?
methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 676.04 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-chloro-3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 52943065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).