tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C33H51N5O4 — CID 46280448

IUPACtert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CCN2CCC(CNC(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C33H51N5O4/c1-32(2,3)38-29(26-15-20-37(21-16-26)31(40)42-33(4,5)6)28(23-35-38)30(39)34-22-25-13-18-36(19-14-25)17-12-24-8-10-27(41-7)11-9-24/h8-11,23,25-26H,12-22H2,1-7H3,(H,34,39)
InChIKeyOBCFVAXJSBESFI-UHFFFAOYSA-N
MW581.80 g/mol
LogP5.45
Rot. Bonds8

About tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280448) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280448
Molecular FormulaC33H51N5O4
Molecular Weight581.80 g/mol
Exact Mass581.39
IUPAC Nametert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CCN2CCC(CNC(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C33H51N5O4/c1-32(2,3)38-29(26-15-20-37(21-16-26)31(40)42-33(4,5)6)28(23-35-38)30(39)34-22-25-13-18-36(19-14-25)17-12-24-8-10-27(41-7)11-9-24/h8-11,23,25-26H,12-22H2,1-7H3,(H,34,39)
InChIKeyOBCFVAXJSBESFI-UHFFFAOYSA-N
XLogP5.45
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280427
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280448) is tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(CCN2CCC(CNC(=O)c3cnn(C(C)(C)C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is OBCFVAXJSBESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-32(2,3)38-29(26-15-20-37(21-16-26)31(40)42-33(4,5)6)28(23-35-38)30(39)34-22-25-13-18-36(19-14-25)17-12-24-8-10-27(41-7)11-9-24/h8-11,23,25-26H,12-22H2,1-7H3,(H,34,39).
What are the key properties of tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 581.80 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).