tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate

C30H36N6O4 — CID 68662656

IUPACtert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
SMILESCn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)nc23)cn1
InChIInChI=1S/C30H36N6O4/c1-29(2,3)40-28(38)36-15-13-30(14-16-36,20-31-27(37)39-19-21-9-6-5-7-10-21)26-33-24-12-8-11-23(25(24)34-26)22-17-32-35(4)18-22/h5-12,17-18H,13-16,19-20H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyQJUBLZACMKRVRL-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate (PubChem CID 68662656) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
PubChem CID68662656
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Nametert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
SMILESCn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)nc23)cn1
InChIInChI=1S/C30H36N6O4/c1-29(2,3)40-28(38)36-15-13-30(14-16-36,20-31-27(37)39-19-21-9-6-5-7-10-21)26-33-24-12-8-11-23(25(24)34-26)22-17-32-35(4)18-22/h5-12,17-18H,13-16,19-20H2,1-4H3,(H,31,37)(H,33,34)
InChIKeyQJUBLZACMKRVRL-UHFFFAOYSA-N
XLogP5.16
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
CID 143699084
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 4-ethyl-4-[(1-methylpyrazol-4-yl)methoxy]piperidine-1-carboxylate
CID 103916056
tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate (CID 68662656) is tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate is Cn1cc(-c2cccc3[nH]c(C4(CNC(=O)OCc5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)nc23)cn1.
What is the InChIKey of tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate?
The InChIKey is QJUBLZACMKRVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-29(2,3)40-28(38)36-15-13-30(14-16-36,20-31-27(37)39-19-21-9-6-5-7-10-21)26-33-24-12-8-11-23(25(24)34-26)22-17-32-35(4)18-22/h5-12,17-18H,13-16,19-20H2,1-4H3,(H,31,37)(H,33,34).
What are the key properties of tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 68662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).