tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate

C27H32N6O4 — CID 167033371

IUPACtert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc(-c3cn[nH]c3)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N6O4/c1-17-13-21(16-28-23(17)32-26(36)37-27(2,3)4)31-24(34)25(35)33-12-6-5-7-22(33)19-10-8-18(9-11-19)20-14-29-30-15-20/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,30)(H,31,34)(H,28,32,36)/t22-/m0/s1
InChIKeySBZLIRPOLPPTNN-QFIPXVFZSA-N
MW504.59 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate (PubChem CID 167033371) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
PubChem CID167033371
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Nametert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc(-c3cn[nH]c3)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32N6O4/c1-17-13-21(16-28-23(17)32-26(36)37-27(2,3)4)31-24(34)25(35)33-12-6-5-7-22(33)19-10-8-18(9-11-19)20-14-29-30-15-20/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,30)(H,31,34)(H,28,32,36)/t22-/m0/s1
InChIKeySBZLIRPOLPPTNN-QFIPXVFZSA-N
XLogP4.82
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033491
tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
CID 164753900
tert-butyl N-[5-[[2-(2-cyclohexylpiperidin-1-yl)-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752750
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164753285
tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164752417
tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164751478
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
tert-butyl N-[5-[[2-[2-(1H-indazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164750429
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507
tert-butyl N-[5-[[2-[(2S,5R)-2-(3-hydroxy-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752540
tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 175637524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate (CID 167033371) is tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CCCC[C@H]2c2ccc(-c3cn[nH]c3)cc2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate?
The InChIKey is SBZLIRPOLPPTNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-17-13-21(16-28-23(17)32-26(36)37-27(2,3)4)31-24(34)25(35)33-12-6-5-7-22(33)19-10-8-18(9-11-19)20-14-29-30-15-20/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,30)(H,31,34)(H,28,32,36)/t22-/m0/s1.
What are the key properties of tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 167033371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).