tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate

C32H38ClN3O3 — CID 123979724

IUPACtert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(C(CC(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(Cl)cc2C)N=O)ccn1
InChIInChI=1S/C32H38ClN3O3/c1-21-18-27(33)10-11-28(21)29(20-30(35-38)26-12-15-34-22(2)19-26)25-8-6-23(7-9-25)24-13-16-36(17-14-24)31(37)39-32(3,4)5/h6-12,15,18-19,24,29-30H,13-14,16-17,20H2,1-5H3
InChIKeyAOQNGSJWSLPGLT-UHFFFAOYSA-N
MW548.13 g/mol
LogP8.50
Rot. Bonds7

About tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate (PubChem CID 123979724) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate
PubChem CID123979724
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC Nametert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(C(CC(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(Cl)cc2C)N=O)ccn1
InChIInChI=1S/C32H38ClN3O3/c1-21-18-27(33)10-11-28(21)29(20-30(35-38)26-12-15-34-22(2)19-26)25-8-6-23(7-9-25)24-13-16-36(17-14-24)31(37)39-32(3,4)5/h6-12,15,18-19,24,29-30H,13-14,16-17,20H2,1-5H3
InChIKeyAOQNGSJWSLPGLT-UHFFFAOYSA-N
XLogP8.50
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate
CID 86684797
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[3-(2,4-dimethylphenyl)-3-(3-methyl-2-pyridinyl)propyl]piperidine-1-carboxylate;methane
CID 142119286
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate (CID 123979724) is tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate is Cc1cc(C(CC(c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccc(Cl)cc2C)N=O)ccn1.
What is the InChIKey of tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate?
The InChIKey is AOQNGSJWSLPGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-21-18-27(33)10-11-28(21)29(20-30(35-38)26-12-15-34-22(2)19-26)25-8-6-23(7-9-25)24-13-16-36(17-14-24)31(37)39-32(3,4)5/h6-12,15,18-19,24,29-30H,13-14,16-17,20H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate has a molecular weight of 548.13 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123979724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).