tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H31N7O5 — CID 155207631

IUPACtert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37/h4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37)
InChIKeyYNVASPFHFRLCCS-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155207631) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155207631
Molecular FormulaC28H31N7O5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Nametert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37/h4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37)
InChIKeyYNVASPFHFRLCCS-UHFFFAOYSA-N
XLogP3.51
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155207631) is tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YNVASPFHFRLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-28(2,3)40-27(39)33-11-9-17(10-12-33)34-15-16(13-30-34)31-24-18-5-4-6-19-23(18)21(14-29-24)35(26(19)38)20-7-8-22(36)32-25(20)37/h4-6,13-15,17,20H,7-12H2,1-3H3,(H,29,31)(H,32,36,37).
What are the key properties of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155207631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).