tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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 155207453

IUPACtert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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(Nc3cnc4c5c(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)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37)
InChIKeyYDIDQQMPYREMAG-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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-2,11-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 155207453) 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-2,11-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-2,11-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 CID155207453
Molecular FormulaC28H31N7O5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Nametert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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(Nc3cnc4c5c(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)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37)
InChIKeyYDIDQQMPYREMAG-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-2,11-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

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Related Compounds

2-Tert-butyl-1'-[1-(methylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968003
1-[7-ethyl-5-methyl-8-(1-methylpyrazol-3-yl)-6-oxo-7H-pteridin-2-yl]-N-propan-2-ylindole-5-carboxamide
CID 145949395
N-ethyl-1-[7-ethyl-5-methyl-8-(1-methylpyrazol-3-yl)-6-oxo-7H-pteridin-2-yl]indole-5-carboxamide
CID 145953240
N-butyl-1-[7-ethyl-5-methyl-8-(1-methylpyrazol-3-yl)-6-oxo-7H-pteridin-2-yl]indole-5-carboxamide
CID 145957656
1-[7-ethyl-5-methyl-8-(1-methylpyrazol-3-yl)-6-oxo-7H-pteridin-2-yl]-N-propylindole-5-carboxamide
CID 145963541
4-[6-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155511327
4-[6-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hexyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155515222
4-[7-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155556760
2-Tert-butyl-1'-[1-(ethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968055
2'-(tert-butyl)-1-(1-(tert-butylamino)isoquinoline-7-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67491692
1'-(1-Aminoisoquinoline-6-carbonyl)-2-tert-butylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 67515572
1-(1-aminoisoquinoline-7-carbonyl)-2'-tert-butyl-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67516527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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-2,11-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 155207453) is tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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-2,11-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-2,11-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(Nc3cnc4c5c(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-2,11-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 YDIDQQMPYREMAG-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)31-20-14-29-24-23-18(20)5-4-6-19(23)26(38)35(24)21-7-8-22(36)32-25(21)37/h4-6,13-15,17,21,31H,7-12H2,1-3H3,(H,32,36,37).
What are the key properties of tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,11-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-2,11-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-2,11-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 155207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).