(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C15H25N3O3 — CID 98144030

IUPAC(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCN1CCN(NC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C15H25N3O3/c1-13(2)14(3)5-6-15(13,21-12(14)20)11(19)16-18-9-7-17(4)8-10-18/h5-10H2,1-4H3,(H,16,19)/t14-,15-/m1/s1
InChIKeyMLROMJDJCVCART-HUUCEWRRSA-N
MW295.38 g/mol
LogP0.39
Rot. Bonds2

About (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98144030) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98144030
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCN1CCN(NC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C15H25N3O3/c1-13(2)14(3)5-6-15(13,21-12(14)20)11(19)16-18-9-7-17(4)8-10-18/h5-10H2,1-4H3,(H,16,19)/t14-,15-/m1/s1
InChIKeyMLROMJDJCVCART-HUUCEWRRSA-N
XLogP0.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 98144030) is (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CN1CCN(NC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MLROMJDJCVCART-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-13(2)14(3)5-6-15(13,21-12(14)20)11(19)16-18-9-7-17(4)8-10-18/h5-10H2,1-4H3,(H,16,19)/t14-,15-/m1/s1.
What are the key properties of (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98144030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).