tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate

C38H46Cl3N3O6 — CID 51350937

IUPACtert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C38H46Cl3N3O6/c1-24-18-32(40)35(33(41)19-24)49-17-16-48-34-11-7-26(21-42-34)29-12-14-43(37(46)50-38(2,3)4)23-30(29)36(45)44(28-8-9-28)22-27-20-25(13-15-47-5)6-10-31(27)39/h6-7,10-11,18-21,28-30H,8-9,12-17,22-23H2,1-5H3/t29-,30+/m1/s1
InChIKeyVGCNIPBEAILLOT-IHLOFXLRSA-N
MW747.16 g/mol
LogP8.53
Rot. Bonds13

About tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 51350937) has the molecular formula C38H46Cl3N3O6 and a molecular weight of 747.16 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID51350937
Molecular FormulaC38H46Cl3N3O6
Molecular Weight747.16 g/mol
Exact Mass745.25
IUPAC Nametert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIInChI=1S/C38H46Cl3N3O6/c1-24-18-32(40)35(33(41)19-24)49-17-16-48-34-11-7-26(21-42-34)29-12-14-43(37(46)50-38(2,3)4)23-30(29)36(45)44(28-8-9-28)22-27-20-25(13-15-47-5)6-10-31(27)39/h6-7,10-11,18-21,28-30H,8-9,12-17,22-23H2,1-5H3/t29-,30+/m1/s1
InChIKeyVGCNIPBEAILLOT-IHLOFXLRSA-N
XLogP8.53
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.16
LogP ≤ 58.53
H-Bond Donors ≤ 50
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 tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate (CID 51350937) is tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is VGCNIPBEAILLOT-IHLOFXLRSA-N. The full InChI is InChI=1S/C38H46Cl3N3O6/c1-24-18-32(40)35(33(41)19-24)49-17-16-48-34-11-7-26(21-42-34)29-12-14-43(37(46)50-38(2,3)4)23-30(29)36(45)44(28-8-9-28)22-27-20-25(13-15-47-5)6-10-31(27)39/h6-7,10-11,18-21,28-30H,8-9,12-17,22-23H2,1-5H3/t29-,30+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 747.16 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 51350937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).