tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

C23H32N6O4 — CID 171513825

IUPACtert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
SMILESCC1CCn2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C23H32N6O4/c1-15-5-8-28-17(15)18(26-9-11-27(12-10-26)22(31)33-23(2,3)4)20(30)29-21(28)24-19(25-29)16-6-13-32-14-7-16/h6,15H,5,7-14H2,1-4H3
InChIKeyOIVWMRKUZGFOHI-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (PubChem CID 171513825) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
PubChem CID171513825
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Nametert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
SMILESCC1CCn2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C23H32N6O4/c1-15-5-8-28-17(15)18(26-9-11-27(12-10-26)22(31)33-23(2,3)4)20(30)29-21(28)24-19(25-29)16-6-13-32-14-7-16/h6,15H,5,7-14H2,1-4H3
InChIKeyOIVWMRKUZGFOHI-UHFFFAOYSA-N
XLogP2.26
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140482
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140510
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140955
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 166140997
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-(4-ethoxy-4-oxobutyl)-7-oxo-4-(2-trimethylsilylethoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 171513529
tert-butyl (10S,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513534
tert-butyl (1S,6S)-5-[4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 171513544
tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 171513552
4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
CID 171513618
tert-butyl (10R,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513629
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513641
ethyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (CID 171513825) is tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is CC1CCn2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21.
What is the InChIKey of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
The InChIKey is OIVWMRKUZGFOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-15-5-8-28-17(15)18(26-9-11-27(12-10-26)22(31)33-23(2,3)4)20(30)29-21(28)24-19(25-29)16-6-13-32-14-7-16/h6,15H,5,7-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171513825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).