tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate

C32H43N7O5 — CID 66889476

IUPACtert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3ccnn3C(C)(C)C)n2)(C(=O)NNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H43N7O5/c1-30(2,3)39-26(15-18-33-39)35-25-14-10-13-24(34-25)21-32(16-19-38(20-17-32)29(42)44-31(4,5)6)27(40)36-37-28(41)43-22-23-11-8-7-9-12-23/h7-15,18H,16-17,19-22H2,1-6H3,(H,34,35)(H,36,40)(H,37,41)
InChIKeyFUXBXSVTBCSUNL-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate (PubChem CID 66889476) has the molecular formula C32H43N7O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate
PubChem CID66889476
Molecular FormulaC32H43N7O5
Molecular Weight605.74 g/mol
Exact Mass605.33
IUPAC Nametert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3ccnn3C(C)(C)C)n2)(C(=O)NNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H43N7O5/c1-30(2,3)39-26(15-18-33-39)35-25-14-10-13-24(34-25)21-32(16-19-38(20-17-32)29(42)44-31(4,5)6)27(40)36-37-28(41)43-22-23-11-8-7-9-12-23/h7-15,18H,16-17,19-22H2,1-6H3,(H,34,35)(H,36,40)(H,37,41)
InChIKeyFUXBXSVTBCSUNL-UHFFFAOYSA-N
XLogP5.29
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-4-phenylmethoxy-2-pyridinyl]methyl]piperidine-1,4-dicarboxylate
CID 66890101
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 103719545
ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 159813523
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
CID 58097112
tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 178147985
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate (CID 66889476) is tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3ccnn3C(C)(C)C)n2)(C(=O)NNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate?
The InChIKey is FUXBXSVTBCSUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5/c1-30(2,3)39-26(15-18-33-39)35-25-14-10-13-24(34-25)21-32(16-19-38(20-17-32)29(42)44-31(4,5)6)27(40)36-37-28(41)43-22-23-11-8-7-9-12-23/h7-15,18H,16-17,19-22H2,1-6H3,(H,34,35)(H,36,40)(H,37,41).
What are the key properties of tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate?
tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-(phenylmethoxycarbonylaminocarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 66889476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).