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

C38H47Cl3N4O7 — CID 91040012

IUPACtert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C38H47Cl3N4O7/c1-24-17-30(39)34(31(40)18-24)51-16-15-50-33-11-8-26(20-43-33)38(48)12-13-44(36(47)52-37(2,3)4)23-29(38)35(46)45(28-9-10-28)22-25-19-27(7-6-14-49-5)42-21-32(25)41/h8,11,17-21,28-29,48H,6-7,9-10,12-16,22-23H2,1-5H3/t29-,38+/m0/s1
InChIKeyOXCJANMLDXJRIT-SXSCYYOBSA-N
MW778.17 g/mol
LogP7.42
Rot. Bonds14

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

tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 91040012) has the molecular formula C38H47Cl3N4O7 and a molecular weight of 778.17 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID91040012
Molecular FormulaC38H47Cl3N4O7
Molecular Weight778.17 g/mol
Exact Mass776.25
IUPAC Nametert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
InChIInChI=1S/C38H47Cl3N4O7/c1-24-17-30(39)34(31(40)18-24)51-16-15-50-33-11-8-26(20-43-33)38(48)12-13-44(36(47)52-37(2,3)4)23-29(38)35(46)45(28-9-10-28)22-25-19-27(7-6-14-49-5)42-21-32(25)41/h8,11,17-21,28-29,48H,6-7,9-10,12-16,22-23H2,1-5H3/t29-,38+/m0/s1
InChIKeyOXCJANMLDXJRIT-SXSCYYOBSA-N
XLogP7.42
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.17
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate (CID 91040012) is tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is OXCJANMLDXJRIT-SXSCYYOBSA-N. The full InChI is InChI=1S/C38H47Cl3N4O7/c1-24-17-30(39)34(31(40)18-24)51-16-15-50-33-11-8-26(20-43-33)38(48)12-13-44(36(47)52-37(2,3)4)23-29(38)35(46)45(28-9-10-28)22-25-19-27(7-6-14-49-5)42-21-32(25)41/h8,11,17-21,28-29,48H,6-7,9-10,12-16,22-23H2,1-5H3/t29-,38+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 778.17 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 91040012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).