tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate

C35H42N4O5 — CID 175263556

IUPACtert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate
SMILESCOCC1CC1c1cc(C(=O)NC(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N2CCNCC2)nc(-c2ccccc2)c1
InChIInChI=1S/C35H42N4O5/c1-35(2,3)44-34(42)25-12-10-23(11-13-25)18-31(33(41)39-16-14-36-15-17-39)38-32(40)30-21-26(28-19-27(28)22-43-4)20-29(37-30)24-8-6-5-7-9-24/h5-13,20-21,27-28,31,36H,14-19,22H2,1-4H3,(H,38,40)
InChIKeyCXNQFWOLAUVTMW-UHFFFAOYSA-N
MW598.74 g/mol
LogP4.23
Rot. Bonds10

About tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate

tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate (PubChem CID 175263556) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate
PubChem CID175263556
Molecular FormulaC35H42N4O5
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Nametert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate
SMILESCOCC1CC1c1cc(C(=O)NC(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N2CCNCC2)nc(-c2ccccc2)c1
InChIInChI=1S/C35H42N4O5/c1-35(2,3)44-34(42)25-12-10-23(11-13-25)18-31(33(41)39-16-14-36-15-17-39)38-32(40)30-21-26(28-19-27(28)22-43-4)20-29(37-30)24-8-6-5-7-9-24/h5-13,20-21,27-28,31,36H,14-19,22H2,1-4H3,(H,38,40)
InChIKeyCXNQFWOLAUVTMW-UHFFFAOYSA-N
XLogP4.23
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 66651695
tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate
CID 175263554
4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid
CID 24830442
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 67462173
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
ethyl 4-[(2S)-2-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459649
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
5-[4-[(2R)-2-[[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
CID 174615550
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 42630489
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate (CID 175263556) is tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate is COCC1CC1c1cc(C(=O)NC(Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N2CCNCC2)nc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate?
The InChIKey is CXNQFWOLAUVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-35(2,3)44-34(42)25-12-10-23(11-13-25)18-31(33(41)39-16-14-36-15-17-39)38-32(40)30-21-26(28-19-27(28)22-43-4)20-29(37-30)24-8-6-5-7-9-24/h5-13,20-21,27-28,31,36H,14-19,22H2,1-4H3,(H,38,40).
What are the key properties of tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate?
tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate has a molecular weight of 598.74 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]benzoate is sourced from PubChem (CID 175263556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).