tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate

C25H36N4O4 — CID 166537266

IUPACtert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate
SMILESCC1Nc2cc3c(cc2O1)C(=O)N(C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1)C3
InChIInChI=1S/C25H36N4O4/c1-16-26-21-13-17-15-29(23(30)20(17)14-22(21)32-16)19-7-5-18(6-8-19)27-9-11-28(12-10-27)24(31)33-25(2,3)4/h13-14,16,18-19,26H,5-12,15H2,1-4H3
InChIKeyUWOUBNGUOBLBBN-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate (PubChem CID 166537266) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate
PubChem CID166537266
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate
SMILESCC1Nc2cc3c(cc2O1)C(=O)N(C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1)C3
InChIInChI=1S/C25H36N4O4/c1-16-26-21-13-17-15-29(23(30)20(17)14-22(21)32-16)19-7-5-18(6-8-19)27-9-11-28(12-10-27)24(31)33-25(2,3)4/h13-14,16,18-19,26H,5-12,15H2,1-4H3
InChIKeyUWOUBNGUOBLBBN-UHFFFAOYSA-N
XLogP3.66
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 135211688
tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 171785548
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
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CID 138621599
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 171785570
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate (CID 166537266) is tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate is CC1Nc2cc3c(cc2O1)C(=O)N(C1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1)C3.
What is the InChIKey of tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate?
The InChIKey is UWOUBNGUOBLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-16-26-21-13-17-15-29(23(30)20(17)14-22(21)32-16)19-7-5-18(6-8-19)27-9-11-28(12-10-27)24(31)33-25(2,3)4/h13-14,16,18-19,26H,5-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 166537266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).