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

C24H32N6O6 — CID 171513618

IUPAC4-(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
SMILESCC1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C24H32N6O6/c1-14-13-16(21(32)33)29-17(14)18(27-7-9-28(10-8-27)23(34)36-24(2,3)4)20(31)30-22(29)25-19(26-30)15-5-11-35-12-6-15/h5,14,16H,6-13H2,1-4H3,(H,32,33)
InChIKeyAQANHFKQERPELL-UHFFFAOYSA-N
MW500.56 g/mol
LogP1.88
Rot. Bonds3

About 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

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 (PubChem CID 171513618) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171513618
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name4-(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
SMILESCC1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C24H32N6O6/c1-14-13-16(21(32)33)29-17(14)18(27-7-9-28(10-8-27)23(34)36-24(2,3)4)20(31)30-22(29)25-19(26-30)15-5-11-35-12-6-15/h5,14,16H,6-13H2,1-4H3,(H,32,33)
InChIKeyAQANHFKQERPELL-UHFFFAOYSA-N
XLogP1.88
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCOCC3)nc21.
What is the InChIKey of 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?
The InChIKey is AQANHFKQERPELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-14-13-16(21(32)33)29-17(14)18(27-7-9-28(10-8-27)23(34)36-24(2,3)4)20(31)30-22(29)25-19(26-30)15-5-11-35-12-6-15/h5,14,16H,6-13H2,1-4H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 500.56 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171513618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).