tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate

C39H52N8O5 — CID 137108151

IUPACtert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(CC=CC(=O)N2CCC(C3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1
InChIInChI=1S/C39H52N8O5/c1-39(2,3)52-38(50)42-19-23-45-26-24-44(25-27-45)20-7-10-33(48)46-21-16-28(17-22-46)32-15-18-41-37-34(36(40)49)35(43-47(32)37)29-11-13-31(14-12-29)51-30-8-5-4-6-9-30/h4-14,28,32,41H,15-27H2,1-3H3,(H2,40,49)(H,42,50)
InChIKeyDBXPMRLJKIAGAF-UHFFFAOYSA-N
MW712.90 g/mol
LogP4.74
Rot. Bonds11

About tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 137108151) has the molecular formula C39H52N8O5 and a molecular weight of 712.90 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
PubChem CID137108151
Molecular FormulaC39H52N8O5
Molecular Weight712.90 g/mol
Exact Mass712.41
IUPAC Nametert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(CC=CC(=O)N2CCC(C3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1
InChIInChI=1S/C39H52N8O5/c1-39(2,3)52-38(50)42-19-23-45-26-24-44(25-27-45)20-7-10-33(48)46-21-16-28(17-22-46)32-15-18-41-37-34(36(40)49)35(43-47(32)37)29-11-13-31(14-12-29)51-30-8-5-4-6-9-30/h4-14,28,32,41H,15-27H2,1-3H3,(H2,40,49)(H,42,50)
InChIKeyDBXPMRLJKIAGAF-UHFFFAOYSA-N
XLogP4.74
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.90
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate (CID 137108151) is tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(CC=CC(=O)N2CCC(C3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is DBXPMRLJKIAGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O5/c1-39(2,3)52-38(50)42-19-23-45-26-24-44(25-27-45)20-7-10-33(48)46-21-16-28(17-22-46)32-15-18-41-37-34(36(40)49)35(43-47(32)37)29-11-13-31(14-12-29)51-30-8-5-4-6-9-30/h4-14,28,32,41H,15-27H2,1-3H3,(H2,40,49)(H,42,50).
What are the key properties of tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 712.90 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 137108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).