tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate

C36H37ClN4O6 — CID 68532666

IUPACtert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(OCc3ccccc3)ccc2C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C36H37ClN4O6/c1-36(2,3)47-35(44)41-19-17-26(18-20-41)46-31-21-27(45-23-24-9-5-4-6-10-24)14-15-29(31)34(43)39-30-12-8-7-11-28(30)33(42)40-32-16-13-25(37)22-38-32/h4-16,21-22,26H,17-20,23H2,1-3H3,(H,39,43)(H,38,40,42)
InChIKeyVIVSHRBPYIKHTR-UHFFFAOYSA-N
MW657.17 g/mol
LogP7.60
Rot. Bonds9

About tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate (PubChem CID 68532666) has the molecular formula C36H37ClN4O6 and a molecular weight of 657.17 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
PubChem CID68532666
Molecular FormulaC36H37ClN4O6
Molecular Weight657.17 g/mol
Exact Mass656.24
IUPAC Nametert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(OCc3ccccc3)ccc2C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C36H37ClN4O6/c1-36(2,3)47-35(44)41-19-17-26(18-20-41)46-31-21-27(45-23-24-9-5-4-6-10-24)14-15-29(31)34(43)39-30-12-8-7-11-28(30)33(42)40-32-16-13-25(37)22-38-32/h4-16,21-22,26H,17-20,23H2,1-3H3,(H,39,43)(H,38,40,42)
InChIKeyVIVSHRBPYIKHTR-UHFFFAOYSA-N
XLogP7.60
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072716
N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate (CID 68532666) is tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(OCc3ccccc3)ccc2C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate?
The InChIKey is VIVSHRBPYIKHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O6/c1-36(2,3)47-35(44)41-19-17-26(18-20-41)46-31-21-27(45-23-24-9-5-4-6-10-24)14-15-29(31)34(43)39-30-12-8-7-11-28(30)33(42)40-32-16-13-25(37)22-38-32/h4-16,21-22,26H,17-20,23H2,1-3H3,(H,39,43)(H,38,40,42).
What are the key properties of tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate has a molecular weight of 657.17 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68532666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).